7-phenylhepta-1,4,6-trien-3-one

C13H12O — CID 85345780

IUPAC7-phenylhepta-1,4,6-trien-3-one
SMILESC=CC(=O)C=CC=Cc1ccccc1
InChIInChI=1S/C13H12O/c1-2-13(14)11-7-6-10-12-8-4-3-5-9-12/h2-11H,1H2
InChIKeyWNQLIXZGHLBKFT-UHFFFAOYSA-N
MW184.24 g/mol
LogP3.01
Rot. Bonds4

About 7-phenylhepta-1,4,6-trien-3-one

7-phenylhepta-1,4,6-trien-3-one (PubChem CID 85345780) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 7-phenylhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name7-phenylhepta-1,4,6-trien-3-one
PubChem CID85345780
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name7-phenylhepta-1,4,6-trien-3-one
SMILESC=CC(=O)C=CC=Cc1ccccc1
InChIInChI=1S/C13H12O/c1-2-13(14)11-7-6-10-12-8-4-3-5-9-12/h2-11H,1H2
InChIKeyWNQLIXZGHLBKFT-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 53.01
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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Related Compounds

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sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate
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(5E,7E)-8-phenylocta-1,5,7-trien-4-one
CID 100937640
carbonic acid;hexa-1,3,5-trienylbenzene
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4-phenylbuta-1,3-dienylbenzene
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[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
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N-hydroxy-7-phenylhepta-2,4,6-trienamide
CID 71362968

Frequently Asked Questions

What is the IUPAC name of 7-phenylhepta-1,4,6-trien-3-one?
The IUPAC name of 7-phenylhepta-1,4,6-trien-3-one (CID 85345780) is 7-phenylhepta-1,4,6-trien-3-one.
What is the SMILES notation for 7-phenylhepta-1,4,6-trien-3-one?
The canonical SMILES for 7-phenylhepta-1,4,6-trien-3-one is C=CC(=O)C=CC=Cc1ccccc1.
What is the InChIKey of 7-phenylhepta-1,4,6-trien-3-one?
The InChIKey is WNQLIXZGHLBKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-2-13(14)11-7-6-10-12-8-4-3-5-9-12/h2-11H,1H2.
What are the key properties of 7-phenylhepta-1,4,6-trien-3-one?
7-phenylhepta-1,4,6-trien-3-one has a molecular weight of 184.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylhepta-1,4,6-trien-3-one is sourced from PubChem (CID 85345780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).