[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium

C25H26O3P+ — CID 10644910

IUPAC[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium
SMILESCC(C)OC(=O)C/C(O)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O3P/c1-20(2)28-25(27)18-21(26)19-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-20H,18H2,1-2H3/p+1/b21-19-
InChIKeyNZUNSGWFZUENNB-VZCXRCSSSA-O
MW405.45 g/mol
LogP4.72
Rot. Bonds7

About [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium

[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium (PubChem CID 10644910) has the molecular formula C25H26O3P+ and a molecular weight of 405.45 g/mol. Its IUPAC name is [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium
PubChem CID10644910
Molecular FormulaC25H26O3P+
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium
SMILESCC(C)OC(=O)C/C(O)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O3P/c1-20(2)28-25(27)18-21(26)19-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-20H,18H2,1-2H3/p+1/b21-19-
InChIKeyNZUNSGWFZUENNB-VZCXRCSSSA-O
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-phenoxyacetate
CID 11367560
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
ethane;phenol;propan-2-yl 2-(methylphosphanylamino)acetate
CID 145444503
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
propan-2-yl 2-[methyl(diphenyl)silyl]acetate
CID 13197434
2,2-bis(ethylsulfanyl)ethenyl-triphenylphosphanium bromide
CID 86040735
propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate
CID 11358229
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
CID 87981709
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
propan-2-yl 4-phenoxybutanoate
CID 71627864
propan-2-yl 2-(2-sulfanylphenyl)acetate
CID 67682935
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium?
The IUPAC name of [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium (CID 10644910) is [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium is CC(C)OC(=O)C/C(O)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium?
The InChIKey is NZUNSGWFZUENNB-VZCXRCSSSA-O. The full InChI is InChI=1S/C25H25O3P/c1-20(2)28-25(27)18-21(26)19-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-20H,18H2,1-2H3/p+1/b21-19-.
What are the key properties of [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium?
[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium has a molecular weight of 405.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 10644910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).