5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one

C27H34O — CID 139998292

IUPAC5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one
SMILESCCCCC(=CC(=O)C=C(CCCC)c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C27H34O/c1-5-7-13-25(23-15-9-11-21(3)17-23)19-27(28)20-26(14-8-6-2)24-16-10-12-22(4)18-24/h9-12,15-20H,5-8,13-14H2,1-4H3
InChIKeyJQCSPQPIAIHZMY-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.72
Rot. Bonds10

About 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one

5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one (PubChem CID 139998292) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one.

Molecular Properties

Compound Name5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one
PubChem CID139998292
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one
SMILESCCCCC(=CC(=O)C=C(CCCC)c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C27H34O/c1-5-7-13-25(23-15-9-11-21(3)17-23)19-27(28)20-26(14-8-6-2)24-16-10-12-22(4)18-24/h9-12,15-20H,5-8,13-14H2,1-4H3
InChIKeyJQCSPQPIAIHZMY-UHFFFAOYSA-N
XLogP7.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one?
The IUPAC name of 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one (CID 139998292) is 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one.
What is the SMILES notation for 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one?
The canonical SMILES for 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one is CCCCC(=CC(=O)C=C(CCCC)c1cccc(C)c1)c1cccc(C)c1.
What is the InChIKey of 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one?
The InChIKey is JQCSPQPIAIHZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O/c1-5-7-13-25(23-15-9-11-21(3)17-23)19-27(28)20-26(14-8-6-2)24-16-10-12-22(4)18-24/h9-12,15-20H,5-8,13-14H2,1-4H3.
What are the key properties of 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one?
5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one has a molecular weight of 374.57 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one is sourced from PubChem (CID 139998292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).