2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid

C11H16O3 — CID 130847340

IUPAC2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
SMILESC=C[C@]1(C)CCCC(=O)[C@H]1CC(=O)O
InChIInChI=1S/C11H16O3/c1-3-11(2)6-4-5-9(12)8(11)7-10(13)14/h3,8H,1,4-7H2,2H3,(H,13,14)/t8-,11-/m1/s1
InChIKeyDTLMMUQYSGSDGS-LDYMZIIASA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds3

About 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid

2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid (PubChem CID 130847340) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
PubChem CID130847340
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
SMILESC=C[C@]1(C)CCCC(=O)[C@H]1CC(=O)O
InChIInChI=1S/C11H16O3/c1-3-11(2)6-4-5-9(12)8(11)7-10(13)14/h3,8H,1,4-7H2,2H3,(H,13,14)/t8-,11-/m1/s1
InChIKeyDTLMMUQYSGSDGS-LDYMZIIASA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid (CID 130847340) is 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid is C=C[C@]1(C)CCCC(=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid?
The InChIKey is DTLMMUQYSGSDGS-LDYMZIIASA-N. The full InChI is InChI=1S/C11H16O3/c1-3-11(2)6-4-5-9(12)8(11)7-10(13)14/h3,8H,1,4-7H2,2H3,(H,13,14)/t8-,11-/m1/s1.
What are the key properties of 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid?
2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid has a molecular weight of 196.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid is sourced from PubChem (CID 130847340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).