2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid

C9H12O3 — CID 578973

IUPAC2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid
SMILESCC1=C(C)C(=O)C(CC(=O)O)C1
InChIInChI=1S/C9H12O3/c1-5-3-7(4-8(10)11)9(12)6(5)2/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyTUALNYMHHCUUCY-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.39
Rot. Bonds2

About 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid

2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid (PubChem CID 578973) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid
PubChem CID578973
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid
SMILESCC1=C(C)C(=O)C(CC(=O)O)C1
InChIInChI=1S/C9H12O3/c1-5-3-7(4-8(10)11)9(12)6(5)2/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyTUALNYMHHCUUCY-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dimethyl-2-oxocyclopent-3-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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid?
The IUPAC name of 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid (CID 578973) is 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid?
The canonical SMILES for 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid is CC1=C(C)C(=O)C(CC(=O)O)C1.
What is the InChIKey of 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid?
The InChIKey is TUALNYMHHCUUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-3-7(4-8(10)11)9(12)6(5)2/h7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid?
2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid has a molecular weight of 168.19 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetic acid is sourced from PubChem (CID 578973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).