(2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one

C15H16O — CID 139259989

IUPAC(2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one
SMILESC=Cc1ccccc1C(=O)/C=C/C=C\CC
InChIInChI=1S/C15H16O/c1-3-5-6-7-12-15(16)14-11-9-8-10-13(14)4-2/h4-12H,2-3H2,1H3/b6-5-,12-7+
InChIKeyGBLAPWAFFQJTMA-UNKATYBDSA-N
MW212.29 g/mol
LogP4.03
Rot. Bonds5

About (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one

(2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one (PubChem CID 139259989) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one
PubChem CID139259989
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one
SMILESC=Cc1ccccc1C(=O)/C=C/C=C\CC
InChIInChI=1S/C15H16O/c1-3-5-6-7-12-15(16)14-11-9-8-10-13(14)4-2/h4-12H,2-3H2,1H3/b6-5-,12-7+
InChIKeyGBLAPWAFFQJTMA-UNKATYBDSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one (CID 139259989) is (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one is C=Cc1ccccc1C(=O)/C=C/C=C\CC.
What is the InChIKey of (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one?
The InChIKey is GBLAPWAFFQJTMA-UNKATYBDSA-N. The full InChI is InChI=1S/C15H16O/c1-3-5-6-7-12-15(16)14-11-9-8-10-13(14)4-2/h4-12H,2-3H2,1H3/b6-5-,12-7+.
What are the key properties of (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one?
(2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one has a molecular weight of 212.29 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(2-ethenylphenyl)hepta-2,4-dien-1-one is sourced from PubChem (CID 139259989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).