(E)-1-phenylhept-1-en-3-one

C13H16O — CID 5383619

IUPAC(E)-1-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3/b11-10+
InChIKeyFXQWBEDPJCDXQM-ZHACJKMWSA-N
MW188.27 g/mol
LogP3.46
Rot. Bonds5

About (E)-1-phenylhept-1-en-3-one

(E)-1-phenylhept-1-en-3-one (PubChem CID 5383619) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (E)-1-phenylhept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-phenylhept-1-en-3-one
PubChem CID5383619
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(E)-1-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3/b11-10+
InChIKeyFXQWBEDPJCDXQM-ZHACJKMWSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.46
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 (E)-1-phenylhept-1-en-3-one?
The IUPAC name of (E)-1-phenylhept-1-en-3-one (CID 5383619) is (E)-1-phenylhept-1-en-3-one.
What is the SMILES notation for (E)-1-phenylhept-1-en-3-one?
The canonical SMILES for (E)-1-phenylhept-1-en-3-one is CCCCC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-phenylhept-1-en-3-one?
The InChIKey is FXQWBEDPJCDXQM-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H16O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3/b11-10+.
What are the key properties of (E)-1-phenylhept-1-en-3-one?
(E)-1-phenylhept-1-en-3-one has a molecular weight of 188.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenylhept-1-en-3-one is sourced from PubChem (CID 5383619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).