2-diphenylphosphorylethyl 2,2-dimethylbutanoate

C20H25O3P — CID 164524995

IUPAC2-diphenylphosphorylethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O3P/c1-4-20(2,3)19(21)23-15-16-24(22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
InChIKeyJUJBBLYHNAVQNT-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.98
Rot. Bonds7

About 2-diphenylphosphorylethyl 2,2-dimethylbutanoate

2-diphenylphosphorylethyl 2,2-dimethylbutanoate (PubChem CID 164524995) has the molecular formula C20H25O3P and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-diphenylphosphorylethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-diphenylphosphorylethyl 2,2-dimethylbutanoate
PubChem CID164524995
Molecular FormulaC20H25O3P
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name2-diphenylphosphorylethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O3P/c1-4-20(2,3)19(21)23-15-16-24(22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
InChIKeyJUJBBLYHNAVQNT-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
CID 70670
Ethyl 2-(triphenylphosphoranylidene)propionate
CID 79792
Ethyl (diphenylphosphoryl)acetate
CID 796941
Methyl (diphenylphosphoryl)acetate
CID 796942
Triphenyl(2-carboethoxyethyl)phosphonium bromide
CID 2773637
(5-Ethoxy-5-oxopentyl)(triphenyl)phosphanium bromide
CID 2773633
(2-Ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium bromide
CID 3084511
(3-(Ethoxycarbonyl)propyl)triphenylphosphonium Bromide
CID 2773643
Ethyl 2-(diphenylphosphoryl)pentanoate
CID 2839721
2-(Diphenylphosphoryl)-4-(2-ethoxyethoxy)butanoic acid
CID 2840742
Diethyl 2-(diphenylphosphoryl)butanedioate
CID 2828397
(3-Ethoxy-3-oxopropyl)(triphenyl)phosphonium bromide
CID 494124

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphorylethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-diphenylphosphorylethyl 2,2-dimethylbutanoate (CID 164524995) is 2-diphenylphosphorylethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-diphenylphosphorylethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-diphenylphosphorylethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylphosphorylethyl 2,2-dimethylbutanoate?
The InChIKey is JUJBBLYHNAVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O3P/c1-4-20(2,3)19(21)23-15-16-24(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-diphenylphosphorylethyl 2,2-dimethylbutanoate?
2-diphenylphosphorylethyl 2,2-dimethylbutanoate has a molecular weight of 344.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphorylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 164524995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).