2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid

C13H22O3 — CID 146167851

IUPAC2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid
SMILESCC1=C[C@H](CC(C)(C)CO)C[C@H]1CC(=O)O
InChIInChI=1S/C13H22O3/c1-9-4-10(7-13(2,3)8-14)5-11(9)6-12(15)16/h4,10-11,14H,5-8H2,1-3H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyVQWYNMLHLRODOF-QWRGUYRKSA-N
MW226.32 g/mol
LogP2.45
Rot. Bonds5

About 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid

2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 146167851) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID146167851
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid
SMILESCC1=C[C@H](CC(C)(C)CO)C[C@H]1CC(=O)O
InChIInChI=1S/C13H22O3/c1-9-4-10(7-13(2,3)8-14)5-11(9)6-12(15)16/h4,10-11,14H,5-8H2,1-3H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyVQWYNMLHLRODOF-QWRGUYRKSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]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

Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, alpha-methyl-4-(1-methylcyclopentyl)-
CID 206760
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
(1S,4S,5S,10R)-10-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155556588
(4R)-4-[(5R)-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexen-1-yl]pentanoic acid
CID 122181869
6-Nor-4-hydroxy-1,3(4)-distepuren-14-oic acid
CID 168273354
13-Hydroxy-7-deoxypaneolilludinic acid
CID 168287966
(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid
CID 163004727
4,8-Dimethylnon-7-enoic acid
CID 14391383
5,9-Dimethyldec-8-enoic acid
CID 21612893

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid (CID 146167851) is 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid is CC1=C[C@H](CC(C)(C)CO)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is VQWYNMLHLRODOF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-4-10(7-13(2,3)8-14)5-11(9)6-12(15)16/h4,10-11,14H,5-8H2,1-3H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid?
2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 226.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 146167851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).