3-acetyl-3-methylcyclopentane-1-carboxylic acid

C9H14O3 — CID 89159175

IUPAC3-acetyl-3-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)C1(C)CCC(C(=O)O)C1
InChIInChI=1S/C9H14O3/c1-6(10)9(2)4-3-7(5-9)8(11)12/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyODPHIFZAMLQPNA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds2

About 3-acetyl-3-methylcyclopentane-1-carboxylic acid

3-acetyl-3-methylcyclopentane-1-carboxylic acid (PubChem CID 89159175) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-acetyl-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-3-methylcyclopentane-1-carboxylic acid
PubChem CID89159175
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-acetyl-3-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)C1(C)CCC(C(=O)O)C1
InChIInChI=1S/C9H14O3/c1-6(10)9(2)4-3-7(5-9)8(11)12/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyODPHIFZAMLQPNA-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-acetyl-3-methylcyclopentane-1-carboxylic 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-acetyl-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-acetyl-3-methylcyclopentane-1-carboxylic acid (CID 89159175) is 3-acetyl-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-acetyl-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-acetyl-3-methylcyclopentane-1-carboxylic acid is CC(=O)C1(C)CCC(C(=O)O)C1.
What is the InChIKey of 3-acetyl-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is ODPHIFZAMLQPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)9(2)4-3-7(5-9)8(11)12/h7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-acetyl-3-methylcyclopentane-1-carboxylic acid?
3-acetyl-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 89159175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).