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C9T : Summary

Code

C9T

One-letter code

X

Molecule name

(2~{R})-2-methyloctanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-methyloctanoic acid

Formula

C9 H18 O2

Formal charge

0

Molecular weight

158.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC[CH](C)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCC(C)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCCC[C@@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCC[C@@H](C)C(=O)O

IUPAC InChI

InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1

IUPAC InChI key

YSEQNZOXHCKLOG-MRVPVSSYSA-N
C9T

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-23

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned