(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate

C25H25O3P — CID 16680405

IUPAC(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
SMILESCC(C)(C=O)CCOC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O3P/c1-25(2,19-26)17-18-28-24(27)22-15-9-10-16-23(22)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,19H,17-18H2,1-2H3
InChIKeyDWMMBWPIQPYGJP-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.22
Rot. Bonds8

About (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate

(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate (PubChem CID 16680405) has the molecular formula C25H25O3P and a molecular weight of 404.45 g/mol. Its IUPAC name is (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
PubChem CID16680405
Molecular FormulaC25H25O3P
Molecular Weight404.45 g/mol
Exact Mass404.15
IUPAC Name(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
SMILESCC(C)(C=O)CCOC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O3P/c1-25(2,19-26)17-18-28-24(27)22-15-9-10-16-23(22)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,19H,17-18H2,1-2H3
InChIKeyDWMMBWPIQPYGJP-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-diphenylphosphanylbenzoate
CID 87329990
bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
CID 131983572
[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426255
1-(2-diphenylphosphanylphenyl)propane-1,2-dione;rhodium
CID 175984938
bis(2-diphenylphosphanylbenzoic acid);palladium(2+);dichloride
CID 10190846
methyl 2-[[4-(dimethylamino)phenyl]-phenylphosphanyl]benzoate
CID 102464983
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
CID 101112052
[(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate
CID 101127020

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate?
The IUPAC name of (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate (CID 16680405) is (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate.
What is the SMILES notation for (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate?
The canonical SMILES for (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate is CC(C)(C=O)CCOC(=O)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate?
The InChIKey is DWMMBWPIQPYGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25O3P/c1-25(2,19-26)17-18-28-24(27)22-15-9-10-16-23(22)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,19H,17-18H2,1-2H3.
What are the key properties of (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate?
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate has a molecular weight of 404.45 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 16680405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).