(2E)-1-phenylhepta-2,6-dien-1-one

C13H14O — CID 12950359

IUPAC(2E)-1-phenylhepta-2,6-dien-1-one
SMILESC=CCC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C13H14O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h2,5-11H,1,3-4H2/b11-8+
InChIKeyHIZWGBPSHALKCV-DHZHZOJOSA-N
MW186.25 g/mol
LogP3.39
Rot. Bonds5

About (2E)-1-phenylhepta-2,6-dien-1-one

(2E)-1-phenylhepta-2,6-dien-1-one (PubChem CID 12950359) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (2E)-1-phenylhepta-2,6-dien-1-one.

Molecular Properties

Compound Name(2E)-1-phenylhepta-2,6-dien-1-one
PubChem CID12950359
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(2E)-1-phenylhepta-2,6-dien-1-one
SMILESC=CCC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C13H14O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h2,5-11H,1,3-4H2/b11-8+
InChIKeyHIZWGBPSHALKCV-DHZHZOJOSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-1-phenylhepta-2,6-dien-1-one?
The IUPAC name of (2E)-1-phenylhepta-2,6-dien-1-one (CID 12950359) is (2E)-1-phenylhepta-2,6-dien-1-one.
What is the SMILES notation for (2E)-1-phenylhepta-2,6-dien-1-one?
The canonical SMILES for (2E)-1-phenylhepta-2,6-dien-1-one is C=CCC/C=C/C(=O)c1ccccc1.
What is the InChIKey of (2E)-1-phenylhepta-2,6-dien-1-one?
The InChIKey is HIZWGBPSHALKCV-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h2,5-11H,1,3-4H2/b11-8+.
What are the key properties of (2E)-1-phenylhepta-2,6-dien-1-one?
(2E)-1-phenylhepta-2,6-dien-1-one has a molecular weight of 186.25 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-phenylhepta-2,6-dien-1-one is sourced from PubChem (CID 12950359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).