[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride

C26H28ClO2P — CID 87981709

IUPAC[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
SMILESC/C(=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)C.[Cl-]
InChIInChI=1S/C26H28O2P.ClH/c1-21(2)28-26(27)22(3)19-20-29(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,21H,20H2,1-3H3;1H/q+1;/p-1/b22-19-;
InChIKeyGKGYOZSPDFTWPP-GXTSIBQPSA-M
MW438.94 g/mol
LogP1.88
Rot. Bonds7

About [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride

[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride (PubChem CID 87981709) has the molecular formula C26H28ClO2P and a molecular weight of 438.94 g/mol. Its IUPAC name is [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
PubChem CID87981709
Molecular FormulaC26H28ClO2P
Molecular Weight438.94 g/mol
Exact Mass438.15
IUPAC Name[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
SMILESC/C(=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)C.[Cl-]
InChIInChI=1S/C26H28O2P.ClH/c1-21(2)28-26(27)22(3)19-20-29(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,21H,20H2,1-3H3;1H/q+1;/p-1/b22-19-;
InChIKeyGKGYOZSPDFTWPP-GXTSIBQPSA-M
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 51.88
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 [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride 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

(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
CID 57349793
[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride
CID 6366357
[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
CID 22129223
[(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide
CID 10674167
[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
CID 88805250
[(Z)-2-acetyloxy-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium
CID 10649811
triphenyl(3,7,11-trimethyltrideca-2,6,10-trienyl)phosphanium chloride
CID 158884671
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
(4-bromo-3-chlorobut-2-enyl)-triphenylphosphanium bromide
CID 71402853
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride?
The IUPAC name of [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride (CID 87981709) is [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride.
What is the SMILES notation for [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride?
The canonical SMILES for [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride is C/C(=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)C.[Cl-].
What is the InChIKey of [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride?
The InChIKey is GKGYOZSPDFTWPP-GXTSIBQPSA-M. The full InChI is InChI=1S/C26H28O2P.ClH/c1-21(2)28-26(27)22(3)19-20-29(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,21H,20H2,1-3H3;1H/q+1;/p-1/b22-19-;.
What are the key properties of [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride?
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride has a molecular weight of 438.94 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride is sourced from PubChem (CID 87981709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).