(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one

C19H28O — CID 59409740

IUPAC(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one
SMILESCCCCCc1ccc(/C(C)=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H28O/c1-6-7-8-9-16-10-12-17(13-11-16)15(2)14-18(20)19(3,4)5/h10-14H,6-9H2,1-5H3/b15-14+
InChIKeyFVYUICFDLQPFEH-CCEZHUSRSA-N
MW272.43 g/mol
LogP5.44
Rot. Bonds6

About (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one

(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one (PubChem CID 59409740) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one
PubChem CID59409740
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one
SMILESCCCCCc1ccc(/C(C)=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H28O/c1-6-7-8-9-16-10-12-17(13-11-16)15(2)14-18(20)19(3,4)5/h10-14H,6-9H2,1-5H3/b15-14+
InChIKeyFVYUICFDLQPFEH-CCEZHUSRSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-pentylbenzoyl bromide
CID 87349955
1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10500384
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone
CID 146007782
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
1-(4-pentylphenyl)ethanethione
CID 145379251

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one?
The IUPAC name of (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one (CID 59409740) is (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one.
What is the SMILES notation for (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one?
The canonical SMILES for (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one is CCCCCc1ccc(/C(C)=C/C(=O)C(C)(C)C)cc1.
What is the InChIKey of (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one?
The InChIKey is FVYUICFDLQPFEH-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H28O/c1-6-7-8-9-16-10-12-17(13-11-16)15(2)14-18(20)19(3,4)5/h10-14H,6-9H2,1-5H3/b15-14+.
What are the key properties of (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one?
(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one has a molecular weight of 272.43 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one is sourced from PubChem (CID 59409740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).