4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one

C11H18O2 — CID 13137234

IUPAC4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one
SMILESCCCCCC1C(=O)C=CC1(C)O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-9-10(12)7-8-11(9,2)13/h7-9,13H,3-6H2,1-2H3
InChIKeyQSBOWRGBKFLEFP-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds4

About 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one

4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one (PubChem CID 13137234) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one
PubChem CID13137234
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one
SMILESCCCCCC1C(=O)C=CC1(C)O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-9-10(12)7-8-11(9,2)13/h7-9,13H,3-6H2,1-2H3
InChIKeyQSBOWRGBKFLEFP-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one 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 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one (CID 13137234) is 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one is CCCCCC1C(=O)C=CC1(C)O.
What is the InChIKey of 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one?
The InChIKey is QSBOWRGBKFLEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-9-10(12)7-8-11(9,2)13/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one?
4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-5-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 13137234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).