dibenzyl 3-oxobutan-2-yl phosphate

C18H21O5P — CID 14885891

IUPACdibenzyl 3-oxobutan-2-yl phosphate
SMILESCC(=O)C(C)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H21O5P/c1-15(19)16(2)23-24(20,21-13-17-9-5-3-6-10-17)22-14-18-11-7-4-8-12-18/h3-12,16H,13-14H2,1-2H3
InChIKeyYMNGNTMAOPQPRG-UHFFFAOYSA-N
MW348.34 g/mol
LogP4.52
Rot. Bonds9

About dibenzyl 3-oxobutan-2-yl phosphate

dibenzyl 3-oxobutan-2-yl phosphate (PubChem CID 14885891) has the molecular formula C18H21O5P and a molecular weight of 348.34 g/mol. Its IUPAC name is dibenzyl 3-oxobutan-2-yl phosphate.

Molecular Properties

Compound Namedibenzyl 3-oxobutan-2-yl phosphate
PubChem CID14885891
Molecular FormulaC18H21O5P
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Namedibenzyl 3-oxobutan-2-yl phosphate
SMILESCC(=O)C(C)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H21O5P/c1-15(19)16(2)23-24(20,21-13-17-9-5-3-6-10-17)22-14-18-11-7-4-8-12-18/h3-12,16H,13-14H2,1-2H3
InChIKeyYMNGNTMAOPQPRG-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dibenzyl 3-oxobutan-2-yl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-oxobutan-2-yl phosphate?
The IUPAC name of dibenzyl 3-oxobutan-2-yl phosphate (CID 14885891) is dibenzyl 3-oxobutan-2-yl phosphate.
What is the SMILES notation for dibenzyl 3-oxobutan-2-yl phosphate?
The canonical SMILES for dibenzyl 3-oxobutan-2-yl phosphate is CC(=O)C(C)OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 3-oxobutan-2-yl phosphate?
The InChIKey is YMNGNTMAOPQPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O5P/c1-15(19)16(2)23-24(20,21-13-17-9-5-3-6-10-17)22-14-18-11-7-4-8-12-18/h3-12,16H,13-14H2,1-2H3.
What are the key properties of dibenzyl 3-oxobutan-2-yl phosphate?
dibenzyl 3-oxobutan-2-yl phosphate has a molecular weight of 348.34 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-oxobutan-2-yl phosphate is sourced from PubChem (CID 14885891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).