3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid

C10H16O3 — CID 572232

IUPAC3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CCC(C(O)CC(=O)O)CC1
InChIInChI=1S/C10H16O3/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2,8-9,11H,3-6H2,1H3,(H,12,13)
InChIKeyIXRPJKATHOYTBF-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.57
Rot. Bonds3

About 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid

3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid (PubChem CID 572232) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid
PubChem CID572232
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CCC(C(O)CC(=O)O)CC1
InChIInChI=1S/C10H16O3/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2,8-9,11H,3-6H2,1H3,(H,12,13)
InChIKeyIXRPJKATHOYTBF-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic 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 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid?
The IUPAC name of 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid (CID 572232) is 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid is CC1=CCC(C(O)CC(=O)O)CC1.
What is the InChIKey of 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid?
The InChIKey is IXRPJKATHOYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2,8-9,11H,3-6H2,1H3,(H,12,13).
What are the key properties of 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid?
3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid has a molecular weight of 184.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylcyclohex-3-en-1-yl)propanoic acid is sourced from PubChem (CID 572232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).