3-acetyl-5-hydroxycyclohexane-1-carboxylic acid

C9H14O4 — CID 89200827

IUPAC3-acetyl-5-hydroxycyclohexane-1-carboxylic acid
SMILESCC(=O)C1CC(O)CC(C(=O)O)C1
InChIInChI=1S/C9H14O4/c1-5(10)6-2-7(9(12)13)4-8(11)3-6/h6-8,11H,2-4H2,1H3,(H,12,13)
InChIKeyQZTWFXJQWNROFR-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.44
Rot. Bonds2

About 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid

3-acetyl-5-hydroxycyclohexane-1-carboxylic acid (PubChem CID 89200827) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5-hydroxycyclohexane-1-carboxylic acid
PubChem CID89200827
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-acetyl-5-hydroxycyclohexane-1-carboxylic acid
SMILESCC(=O)C1CC(O)CC(C(=O)O)C1
InChIInChI=1S/C9H14O4/c1-5(10)6-2-7(9(12)13)4-8(11)3-6/h6-8,11H,2-4H2,1H3,(H,12,13)
InChIKeyQZTWFXJQWNROFR-UHFFFAOYSA-N
XLogP0.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-5-hydroxycyclohexane-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-5-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid (CID 89200827) is 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid is CC(=O)C1CC(O)CC(C(=O)O)C1.
What is the InChIKey of 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is QZTWFXJQWNROFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5(10)6-2-7(9(12)13)4-8(11)3-6/h6-8,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid?
3-acetyl-5-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 89200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).