2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate

C20H25O4P — CID 164525001

IUPAC2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O4P/c1-4-20(2,3)19(21)23-15-16-24-25(22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
InChIKeyJYACZQBRCFXKEJ-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.91
Rot. Bonds8

About 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate

2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate (PubChem CID 164525001) has the molecular formula C20H25O4P and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
PubChem CID164525001
Molecular FormulaC20H25O4P
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O4P/c1-4-20(2,3)19(21)23-15-16-24-25(22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
InChIKeyJYACZQBRCFXKEJ-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 123606407
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
CID 70848302
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate
CID 58946993
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate
CID 158421416

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate (CID 164525001) is 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate?
The InChIKey is JYACZQBRCFXKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O4P/c1-4-20(2,3)19(21)23-15-16-24-25(22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3.
What are the key properties of 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate?
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate has a molecular weight of 360.39 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 164525001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).