(Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate

C15H21O3P — CID 101404932

IUPAC(Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate
SMILESCOC(=O)/C=C(/CC([O-])c1ccccc1)[P+](C)(C)C
InChIInChI=1S/C15H21O3P/c1-18-15(17)11-13(19(2,3)4)10-14(16)12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3/b13-11-
InChIKeyFOBLBBHHXYJZOS-QBFSEMIESA-N
MW280.30 g/mol
LogP2.44
Rot. Bonds5

About (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate

(Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate (PubChem CID 101404932) has the molecular formula C15H21O3P and a molecular weight of 280.30 g/mol. Its IUPAC name is (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate.

Molecular Properties

Compound Name(Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate
PubChem CID101404932
Molecular FormulaC15H21O3P
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate
SMILESCOC(=O)/C=C(/CC([O-])c1ccccc1)[P+](C)(C)C
InChIInChI=1S/C15H21O3P/c1-18-15(17)11-13(19(2,3)4)10-14(16)12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3/b13-11-
InChIKeyFOBLBBHHXYJZOS-QBFSEMIESA-N
XLogP2.44
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
CID 23684634
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
CID 55036497
methyl 3-methyl-4-phenylsulfanylbut-2-enoate
CID 71404233
methyl (Z)-5-hydroxy-3-methoxy-6-phenylhex-2-enoate
CID 101474320
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917

Frequently Asked Questions

What is the IUPAC name of (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate?
The IUPAC name of (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate (CID 101404932) is (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate.
What is the SMILES notation for (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate?
The canonical SMILES for (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate is COC(=O)/C=C(/CC([O-])c1ccccc1)[P+](C)(C)C.
What is the InChIKey of (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate?
The InChIKey is FOBLBBHHXYJZOS-QBFSEMIESA-N. The full InChI is InChI=1S/C15H21O3P/c1-18-15(17)11-13(19(2,3)4)10-14(16)12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3/b13-11-.
What are the key properties of (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate?
(Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate has a molecular weight of 280.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate is sourced from PubChem (CID 101404932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).