7-phenylhept-6-en-2-one

C13H16O — CID 582607

IUPAC7-phenylhept-6-en-2-one
SMILESCC(=O)CCCC=Cc1ccccc1
InChIInChI=1S/C13H16O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,5-7,9-11H,2,4,8H2,1H3
InChIKeyJNKOHTRLXCXPIP-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.46
Rot. Bonds5

About 7-phenylhept-6-en-2-one

7-phenylhept-6-en-2-one (PubChem CID 582607) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 7-phenylhept-6-en-2-one.

Molecular Properties

Compound Name7-phenylhept-6-en-2-one
PubChem CID582607
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name7-phenylhept-6-en-2-one
SMILESCC(=O)CCCC=Cc1ccccc1
InChIInChI=1S/C13H16O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,5-7,9-11H,2,4,8H2,1H3
InChIKeyJNKOHTRLXCXPIP-UHFFFAOYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-5-phenylpent-4-enoic acid
CID 5370650
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
(E)-1-diazo-7-phenylhept-6-en-2-one
CID 101130154
(E)-1-(2-methoxyphenyl)-6-phenylhex-5-en-1-one
CID 162420049
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
(8,9-dimethyl-6-methylidenedeca-1,8-dienyl)benzene
CID 134863216
6-[(Z)-2-phenylethenyl]sulfanylhexan-2-one
CID 10561697
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(E)-2-hydroxy-2-methyl-7-phenylhept-6-en-3-one
CID 89392767
(Z)-N-(2-methylpropyl)-7-phenylhept-6-enamide
CID 70372311
(E)-9-phenylnon-8-en-1-ol
CID 10489025

Frequently Asked Questions

What is the IUPAC name of 7-phenylhept-6-en-2-one?
The IUPAC name of 7-phenylhept-6-en-2-one (CID 582607) is 7-phenylhept-6-en-2-one.
What is the SMILES notation for 7-phenylhept-6-en-2-one?
The canonical SMILES for 7-phenylhept-6-en-2-one is CC(=O)CCCC=Cc1ccccc1.
What is the InChIKey of 7-phenylhept-6-en-2-one?
The InChIKey is JNKOHTRLXCXPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,5-7,9-11H,2,4,8H2,1H3.
What are the key properties of 7-phenylhept-6-en-2-one?
7-phenylhept-6-en-2-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 7-phenylhept-6-en-2-one is sourced from PubChem (CID 582607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).