2-hexylcyclopent-2-en-1-one;pentan-2-one

C16H28O2 — CID 175311554

IUPAC2-hexylcyclopent-2-en-1-one;pentan-2-one
SMILESCCCC(C)=O.CCCCCCC1=CCCC1=O
InChIInChI=1S/C11H18O.C5H10O/c1-2-3-4-5-7-10-8-6-9-11(10)12;1-3-4-5(2)6/h8H,2-7,9H2,1H3;3-4H2,1-2H3
InChIKeyBZSOROFVDFLIRU-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.62
Rot. Bonds7

About 2-hexylcyclopent-2-en-1-one;pentan-2-one

2-hexylcyclopent-2-en-1-one;pentan-2-one (PubChem CID 175311554) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-hexylcyclopent-2-en-1-one;pentan-2-one.

Molecular Properties

Compound Name2-hexylcyclopent-2-en-1-one;pentan-2-one
PubChem CID175311554
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-hexylcyclopent-2-en-1-one;pentan-2-one
SMILESCCCC(C)=O.CCCCCCC1=CCCC1=O
InChIInChI=1S/C11H18O.C5H10O/c1-2-3-4-5-7-10-8-6-9-11(10)12;1-3-4-5(2)6/h8H,2-7,9H2,1H3;3-4H2,1-2H3
InChIKeyBZSOROFVDFLIRU-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexylcyclopent-2-en-1-one;pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptylcyclohex-2-en-1-one
CID 24972401
methyl 7-(5-oxocyclopenten-1-yl)heptanoate
CID 2777884
2-(5-oxocyclopenten-1-yl)ethyl acetate
CID 13075020
ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate
CID 138528442
bromoethane;hexadecane;pentan-2-one
CID 19601871
4-(4-hexylphenyl)butan-2-one
CID 67820742
1-hexylcyclobutene
CID 86205685
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496

Frequently Asked Questions

What is the IUPAC name of 2-hexylcyclopent-2-en-1-one;pentan-2-one?
The IUPAC name of 2-hexylcyclopent-2-en-1-one;pentan-2-one (CID 175311554) is 2-hexylcyclopent-2-en-1-one;pentan-2-one.
What is the SMILES notation for 2-hexylcyclopent-2-en-1-one;pentan-2-one?
The canonical SMILES for 2-hexylcyclopent-2-en-1-one;pentan-2-one is CCCC(C)=O.CCCCCCC1=CCCC1=O.
What is the InChIKey of 2-hexylcyclopent-2-en-1-one;pentan-2-one?
The InChIKey is BZSOROFVDFLIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O.C5H10O/c1-2-3-4-5-7-10-8-6-9-11(10)12;1-3-4-5(2)6/h8H,2-7,9H2,1H3;3-4H2,1-2H3.
What are the key properties of 2-hexylcyclopent-2-en-1-one;pentan-2-one?
2-hexylcyclopent-2-en-1-one;pentan-2-one has a molecular weight of 252.40 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylcyclopent-2-en-1-one;pentan-2-one is sourced from PubChem (CID 175311554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).