4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one

C20H26O — CID 139329775

IUPAC4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one
SMILESCCc1ccc(CCCCCC2C=CC(=O)C=CC2)cc1
InChIInChI=1S/C20H26O/c1-2-17-11-13-19(14-12-17)8-5-3-4-7-18-9-6-10-20(21)16-15-18/h6,10-16,18H,2-5,7-9H2,1H3
InChIKeyPCSXYZQPQAGKIP-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.05
Rot. Bonds7

About 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one

4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one (PubChem CID 139329775) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one.

Molecular Properties

Compound Name4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one
PubChem CID139329775
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one
SMILESCCc1ccc(CCCCCC2C=CC(=O)C=CC2)cc1
InChIInChI=1S/C20H26O/c1-2-17-11-13-19(14-12-17)8-5-3-4-7-18-9-6-10-20(21)16-15-18/h6,10-16,18H,2-5,7-9H2,1H3
InChIKeyPCSXYZQPQAGKIP-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one?
The IUPAC name of 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one (CID 139329775) is 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one.
What is the SMILES notation for 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one?
The canonical SMILES for 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one is CCc1ccc(CCCCCC2C=CC(=O)C=CC2)cc1.
What is the InChIKey of 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one?
The InChIKey is PCSXYZQPQAGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-2-17-11-13-19(14-12-17)8-5-3-4-7-18-9-6-10-20(21)16-15-18/h6,10-16,18H,2-5,7-9H2,1H3.
What are the key properties of 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one?
4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one has a molecular weight of 282.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylphenyl)pentyl]cyclohepta-2,6-dien-1-one is sourced from PubChem (CID 139329775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).