3-[7-(4-heptylphenyl)heptyl]oxan-2-one

C25H40O2 — CID 21248001

IUPAC3-[7-(4-heptylphenyl)heptyl]oxan-2-one
SMILESCCCCCCCc1ccc(CCCCCCCC2CCCOC2=O)cc1
InChIInChI=1S/C25H40O2/c1-2-3-4-6-9-13-22-17-19-23(20-18-22)14-10-7-5-8-11-15-24-16-12-21-27-25(24)26/h17-20,24H,2-16,21H2,1H3
InChIKeyAXAQYHHYYZWTAJ-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.04
Rot. Bonds14

About 3-[7-(4-heptylphenyl)heptyl]oxan-2-one

3-[7-(4-heptylphenyl)heptyl]oxan-2-one (PubChem CID 21248001) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 3-[7-(4-heptylphenyl)heptyl]oxan-2-one.

Molecular Properties

Compound Name3-[7-(4-heptylphenyl)heptyl]oxan-2-one
PubChem CID21248001
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name3-[7-(4-heptylphenyl)heptyl]oxan-2-one
SMILESCCCCCCCc1ccc(CCCCCCCC2CCCOC2=O)cc1
InChIInChI=1S/C25H40O2/c1-2-3-4-6-9-13-22-17-19-23(20-18-22)14-10-7-5-8-11-15-24-16-12-21-27-25(24)26/h17-20,24H,2-16,21H2,1H3
InChIKeyAXAQYHHYYZWTAJ-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[7-(4-heptylphenyl)heptyl]oxan-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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-heptylphenyl)heptyl]oxan-2-one?
The IUPAC name of 3-[7-(4-heptylphenyl)heptyl]oxan-2-one (CID 21248001) is 3-[7-(4-heptylphenyl)heptyl]oxan-2-one.
What is the SMILES notation for 3-[7-(4-heptylphenyl)heptyl]oxan-2-one?
The canonical SMILES for 3-[7-(4-heptylphenyl)heptyl]oxan-2-one is CCCCCCCc1ccc(CCCCCCCC2CCCOC2=O)cc1.
What is the InChIKey of 3-[7-(4-heptylphenyl)heptyl]oxan-2-one?
The InChIKey is AXAQYHHYYZWTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-2-3-4-6-9-13-22-17-19-23(20-18-22)14-10-7-5-8-11-15-24-16-12-21-27-25(24)26/h17-20,24H,2-16,21H2,1H3.
What are the key properties of 3-[7-(4-heptylphenyl)heptyl]oxan-2-one?
3-[7-(4-heptylphenyl)heptyl]oxan-2-one has a molecular weight of 372.59 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-heptylphenyl)heptyl]oxan-2-one is sourced from PubChem (CID 21248001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).