(E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one

C14H19O2P — CID 23413324

IUPAC(E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one
SMILESCCC(=O)/C=C(\CC)P(C)(=O)c1ccccc1
InChIInChI=1S/C14H19O2P/c1-4-12(15)11-13(5-2)17(3,16)14-9-7-6-8-10-14/h6-11H,4-5H2,1-3H3/b13-11+
InChIKeyVWECREYKEFGCFB-ACCUITESSA-N
MW250.28 g/mol
LogP3.58
Rot. Bonds5

About (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one

(E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one (PubChem CID 23413324) has the molecular formula C14H19O2P and a molecular weight of 250.28 g/mol. Its IUPAC name is (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one.

Molecular Properties

Compound Name(E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one
PubChem CID23413324
Molecular FormulaC14H19O2P
Molecular Weight250.28 g/mol
Exact Mass250.11
IUPAC Name(E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one
SMILESCCC(=O)/C=C(\CC)P(C)(=O)c1ccccc1
InChIInChI=1S/C14H19O2P/c1-4-12(15)11-13(5-2)17(3,16)14-9-7-6-8-10-14/h6-11H,4-5H2,1-3H3/b13-11+
InChIKeyVWECREYKEFGCFB-ACCUITESSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-[methyl(phenyl)phosphoryl]hept-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

(E)-1-(methylamino)-1-phenylpent-1-en-3-one
CID 121010171
(Z)-5-hydroxyhept-4-en-3-one
CID 6912872
[ethenyl(methyl)phosphoryl]benzene
CID 10920870
[(Z)-5-oxohept-3-en-3-yl] benzoate
CID 11850878
1-[(E)-2-[methyl(phenyl)phosphoryl]ethenyl]naphthalene
CID 59707583
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
[3-ethylpenta-1,2-dienyl(phenyl)phosphoryl]benzene
CID 154719570
methyl(phenyl)phosphinic acid;zinc
CID 66618039
(4-ethylphenyl)-phenylphosphinic acid
CID 141028153
[3-methylpenta-1,2-dienyl(phenyl)phosphoryl]benzene
CID 164687316
ethane;methane;[methyl(phenyl)phosphoryl]benzene
CID 162150444
[2-ethoxyethyl(phenyl)phosphoryl]benzene
CID 2304634

Frequently Asked Questions

What is the IUPAC name of (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one?
The IUPAC name of (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one (CID 23413324) is (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one.
What is the SMILES notation for (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one?
The canonical SMILES for (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one is CCC(=O)/C=C(\CC)P(C)(=O)c1ccccc1.
What is the InChIKey of (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one?
The InChIKey is VWECREYKEFGCFB-ACCUITESSA-N. The full InChI is InChI=1S/C14H19O2P/c1-4-12(15)11-13(5-2)17(3,16)14-9-7-6-8-10-14/h6-11H,4-5H2,1-3H3/b13-11+.
What are the key properties of (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one?
(E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one has a molecular weight of 250.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[methyl(phenyl)phosphoryl]hept-4-en-3-one is sourced from PubChem (CID 23413324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).