2-hexyl-3-oxocyclopentane-1-carboxylic acid

C12H20O3 — CID 20574896

IUPAC2-hexyl-3-oxocyclopentane-1-carboxylic acid
SMILESCCCCCCC1C(=O)CCC1C(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-9-10(12(14)15)7-8-11(9)13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyDJAOIPLLYKPHJI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds6

About 2-hexyl-3-oxocyclopentane-1-carboxylic acid

2-hexyl-3-oxocyclopentane-1-carboxylic acid (PubChem CID 20574896) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-hexyl-3-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-3-oxocyclopentane-1-carboxylic acid
PubChem CID20574896
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-hexyl-3-oxocyclopentane-1-carboxylic acid
SMILESCCCCCCC1C(=O)CCC1C(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-9-10(12(14)15)7-8-11(9)13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyDJAOIPLLYKPHJI-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexyl-3-oxocyclopentane-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 2-hexyl-3-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 2-hexyl-3-oxocyclopentane-1-carboxylic acid (CID 20574896) is 2-hexyl-3-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-hexyl-3-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 2-hexyl-3-oxocyclopentane-1-carboxylic acid is CCCCCCC1C(=O)CCC1C(=O)O.
What is the InChIKey of 2-hexyl-3-oxocyclopentane-1-carboxylic acid?
The InChIKey is DJAOIPLLYKPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-9-10(12(14)15)7-8-11(9)13/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-hexyl-3-oxocyclopentane-1-carboxylic acid?
2-hexyl-3-oxocyclopentane-1-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 20574896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).