(E)-4-butyl-1-phenylnon-4-en-1-one

C19H28O — CID 12963608

IUPAC(E)-4-butyl-1-phenylnon-4-en-1-one
SMILESCCCC/C=C(\CCCC)CCC(=O)c1ccccc1
InChIInChI=1S/C19H28O/c1-3-5-8-12-17(11-6-4-2)15-16-19(20)18-13-9-7-10-14-18/h7,9-10,12-14H,3-6,8,11,15-16H2,1-2H3/b17-12+
InChIKeyOUBWGPUEMHQBML-SFQUDFHCSA-N
MW272.43 g/mol
LogP5.96
Rot. Bonds10

About (E)-4-butyl-1-phenylnon-4-en-1-one

(E)-4-butyl-1-phenylnon-4-en-1-one (PubChem CID 12963608) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (E)-4-butyl-1-phenylnon-4-en-1-one.

Molecular Properties

Compound Name(E)-4-butyl-1-phenylnon-4-en-1-one
PubChem CID12963608
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(E)-4-butyl-1-phenylnon-4-en-1-one
SMILESCCCC/C=C(\CCCC)CCC(=O)c1ccccc1
InChIInChI=1S/C19H28O/c1-3-5-8-12-17(11-6-4-2)15-16-19(20)18-13-9-7-10-14-18/h7,9-10,12-14H,3-6,8,11,15-16H2,1-2H3/b17-12+
InChIKeyOUBWGPUEMHQBML-SFQUDFHCSA-N
XLogP5.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.96
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'}

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Related Compounds

ethane;1-phenylpentan-1-one
CID 143728184
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
5-butyldec-5-ene
CID 15367252
1-phenylheptadecan-1-one
CID 577626
[(3E)-3-hexylideneundecyl] benzoate
CID 134363962
1-phenylnonane-1,4-dione
CID 570990
1-phenylbutan-1-one
CID 10315
(Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one
CID 11304057
1-phenylbutan-1-one;hydrobromide
CID 139638507
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
molecular hydrogen;1-phenylbutan-1-one
CID 142208814

Frequently Asked Questions

What is the IUPAC name of (E)-4-butyl-1-phenylnon-4-en-1-one?
The IUPAC name of (E)-4-butyl-1-phenylnon-4-en-1-one (CID 12963608) is (E)-4-butyl-1-phenylnon-4-en-1-one.
What is the SMILES notation for (E)-4-butyl-1-phenylnon-4-en-1-one?
The canonical SMILES for (E)-4-butyl-1-phenylnon-4-en-1-one is CCCC/C=C(\CCCC)CCC(=O)c1ccccc1.
What is the InChIKey of (E)-4-butyl-1-phenylnon-4-en-1-one?
The InChIKey is OUBWGPUEMHQBML-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H28O/c1-3-5-8-12-17(11-6-4-2)15-16-19(20)18-13-9-7-10-14-18/h7,9-10,12-14H,3-6,8,11,15-16H2,1-2H3/b17-12+.
What are the key properties of (E)-4-butyl-1-phenylnon-4-en-1-one?
(E)-4-butyl-1-phenylnon-4-en-1-one has a molecular weight of 272.43 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-butyl-1-phenylnon-4-en-1-one is sourced from PubChem (CID 12963608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).