(Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate

C21H33O2P — CID 134976504

IUPAC(Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate
SMILESCCCC[P+](C)(CCCC)C(/C(C(C)=O)=C(/C)[O-])c1ccccc1
InChIInChI=1S/C21H33O2P/c1-6-8-15-24(5,16-9-7-2)21(19-13-11-10-12-14-19)20(17(3)22)18(4)23/h10-14,21H,6-9,15-16H2,1-5H3
InChIKeyBRHQUKUKJWHYGJ-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.20
Rot. Bonds10

About (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate

(Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate (PubChem CID 134976504) has the molecular formula C21H33O2P and a molecular weight of 348.47 g/mol. Its IUPAC name is (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Name(Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate
PubChem CID134976504
Molecular FormulaC21H33O2P
Molecular Weight348.47 g/mol
Exact Mass348.22
IUPAC Name(Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate
SMILESCCCC[P+](C)(CCCC)C(/C(C(C)=O)=C(/C)[O-])c1ccccc1
InChIInChI=1S/C21H33O2P/c1-6-8-15-24(5,16-9-7-2)21(19-13-11-10-12-14-19)20(17(3)22)18(4)23/h10-14,21H,6-9,15-16H2,1-5H3
InChIKeyBRHQUKUKJWHYGJ-UHFFFAOYSA-N
XLogP5.20
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-phenylheptanamide
CID 91447364
dibutyl(diphenyl)phosphanium acetate
CID 175126933
calcium bis(14-phenyloctadecanoate)
CID 101320116
[(1S)-1-phenylpentyl] acetate
CID 12651064
(2R)-2-[(2,2-diphenylacetyl)amino]hexanoate
CID 7459794
10-phenyltetradecan-5-ylbenzene
CID 22891787
(1S)-1-phenylpentan-1-ol
CID 6992754
1,1'-biphenyl;2-methyloctanoate
CID 22157313
2-phenyloctadecanoate
CID 22742145
(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium
CID 131727187
2-hydroxy-6-phenylundecan-3-one
CID 139924429
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate?
The IUPAC name of (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate (CID 134976504) is (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate.
What is the SMILES notation for (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate?
The canonical SMILES for (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate is CCCC[P+](C)(CCCC)C(/C(C(C)=O)=C(/C)[O-])c1ccccc1.
What is the InChIKey of (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate?
The InChIKey is BRHQUKUKJWHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33O2P/c1-6-8-15-24(5,16-9-7-2)21(19-13-11-10-12-14-19)20(17(3)22)18(4)23/h10-14,21H,6-9,15-16H2,1-5H3.
What are the key properties of (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate?
(Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate has a molecular weight of 348.47 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate is sourced from PubChem (CID 134976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).