(2E,5E)-1-phenylhepta-2,5-dien-4-one

C13H14O — CID 102247041

IUPAC(2E,5E)-1-phenylhepta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C=C/Cc1ccccc1
InChIInChI=1S/C13H14O/c1-2-7-13(14)11-6-10-12-8-4-3-5-9-12/h2-9,11H,10H2,1H3/b7-2+,11-6+
InChIKeyVAHZNLRBHIEISL-UDJJJKJKSA-N
MW186.25 g/mol
LogP2.93
Rot. Bonds4

About (2E,5E)-1-phenylhepta-2,5-dien-4-one

(2E,5E)-1-phenylhepta-2,5-dien-4-one (PubChem CID 102247041) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (2E,5E)-1-phenylhepta-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-1-phenylhepta-2,5-dien-4-one
PubChem CID102247041
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(2E,5E)-1-phenylhepta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C=C/Cc1ccccc1
InChIInChI=1S/C13H14O/c1-2-7-13(14)11-6-10-12-8-4-3-5-9-12/h2-9,11H,10H2,1H3/b7-2+,11-6+
InChIKeyVAHZNLRBHIEISL-UDJJJKJKSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.93
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-1-phenylhepta-2,5-dien-4-one?
The IUPAC name of (2E,5E)-1-phenylhepta-2,5-dien-4-one (CID 102247041) is (2E,5E)-1-phenylhepta-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-1-phenylhepta-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-1-phenylhepta-2,5-dien-4-one is C/C=C/C(=O)/C=C/Cc1ccccc1.
What is the InChIKey of (2E,5E)-1-phenylhepta-2,5-dien-4-one?
The InChIKey is VAHZNLRBHIEISL-UDJJJKJKSA-N. The full InChI is InChI=1S/C13H14O/c1-2-7-13(14)11-6-10-12-8-4-3-5-9-12/h2-9,11H,10H2,1H3/b7-2+,11-6+.
What are the key properties of (2E,5E)-1-phenylhepta-2,5-dien-4-one?
(2E,5E)-1-phenylhepta-2,5-dien-4-one has a molecular weight of 186.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-1-phenylhepta-2,5-dien-4-one is sourced from PubChem (CID 102247041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).