2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid

C10H14O3 — CID 101132790

IUPAC2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CCC(C(C)C(=O)O)CC1=O
InChIInChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13)
InChIKeyWBPNIFAWLPCWGX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.63
Rot. Bonds2

About 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid

2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid (PubChem CID 101132790) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid
PubChem CID101132790
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CCC(C(C)C(=O)O)CC1=O
InChIInChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13)
InChIKeyWBPNIFAWLPCWGX-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-methyl-5-oxocyclohex-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 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid?
The IUPAC name of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid (CID 101132790) is 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid?
The canonical SMILES for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid is CC1=CCC(C(C)C(=O)O)CC1=O.
What is the InChIKey of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid?
The InChIKey is WBPNIFAWLPCWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid?
2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid is sourced from PubChem (CID 101132790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).