2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid

C14H22O3 — CID 170591162

IUPAC2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid
SMILESC=CC(C)(C)C(=O)CC(C(=O)O)C1CCCC1
InChIInChI=1S/C14H22O3/c1-4-14(2,3)12(15)9-11(13(16)17)10-7-5-6-8-10/h4,10-11H,1,5-9H2,2-3H3,(H,16,17)
InChIKeyOZUAZQCCFWWLHI-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.05
Rot. Bonds6

About 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid

2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid (PubChem CID 170591162) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid.

Molecular Properties

Compound Name2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid
PubChem CID170591162
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid
SMILESC=CC(C)(C)C(=O)CC(C(=O)O)C1CCCC1
InChIInChI=1S/C14H22O3/c1-4-14(2,3)12(15)9-11(13(16)17)10-7-5-6-8-10/h4,10-11H,1,5-9H2,2-3H3,(H,16,17)
InChIKeyOZUAZQCCFWWLHI-UHFFFAOYSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic 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-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid?
The IUPAC name of 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid (CID 170591162) is 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid.
What is the SMILES notation for 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid?
The canonical SMILES for 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid is C=CC(C)(C)C(=O)CC(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid?
The InChIKey is OZUAZQCCFWWLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-14(2,3)12(15)9-11(13(16)17)10-7-5-6-8-10/h4,10-11H,1,5-9H2,2-3H3,(H,16,17).
What are the key properties of 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid?
2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid has a molecular weight of 238.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid is sourced from PubChem (CID 170591162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).