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HH4 : Summary
Code ![](/pdbe/static/images/help.png)
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HH4
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-(4-tert-butylphenyl)-4-oxobutanoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H18 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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234.291 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XJHBTHNAMOUNRQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (17 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-07-02
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-13
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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