2-butoxy-2-diethoxyphosphorylacetate

C10H20O6P- — CID 22557681

IUPAC2-butoxy-2-diethoxyphosphorylacetate
SMILESCCCCOC(C(=O)[O-])P(=O)(OCC)OCC
InChIInChI=1S/C10H21O6P/c1-4-7-8-14-10(9(11)12)17(13,15-5-2)16-6-3/h10H,4-8H2,1-3H3,(H,11,12)/p-1
InChIKeyDOHNFOZNBAQCRC-UHFFFAOYSA-M
MW267.24 g/mol
LogP1.15
Rot. Bonds10

About 2-butoxy-2-diethoxyphosphorylacetate

2-butoxy-2-diethoxyphosphorylacetate (PubChem CID 22557681) has the molecular formula C10H20O6P- and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-butoxy-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name2-butoxy-2-diethoxyphosphorylacetate
PubChem CID22557681
Molecular FormulaC10H20O6P-
Molecular Weight267.24 g/mol
Exact Mass267.10
IUPAC Name2-butoxy-2-diethoxyphosphorylacetate
SMILESCCCCOC(C(=O)[O-])P(=O)(OCC)OCC
InChIInChI=1S/C10H21O6P/c1-4-7-8-14-10(9(11)12)17(13,15-5-2)16-6-3/h10H,4-8H2,1-3H3,(H,11,12)/p-1
InChIKeyDOHNFOZNBAQCRC-UHFFFAOYSA-M
XLogP1.15
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butoxy-2-diethoxyphosphorylacetate 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 2-butoxy-2-diethoxyphosphorylacetate?
The IUPAC name of 2-butoxy-2-diethoxyphosphorylacetate (CID 22557681) is 2-butoxy-2-diethoxyphosphorylacetate.
What is the SMILES notation for 2-butoxy-2-diethoxyphosphorylacetate?
The canonical SMILES for 2-butoxy-2-diethoxyphosphorylacetate is CCCCOC(C(=O)[O-])P(=O)(OCC)OCC.
What is the InChIKey of 2-butoxy-2-diethoxyphosphorylacetate?
The InChIKey is DOHNFOZNBAQCRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21O6P/c1-4-7-8-14-10(9(11)12)17(13,15-5-2)16-6-3/h10H,4-8H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 2-butoxy-2-diethoxyphosphorylacetate?
2-butoxy-2-diethoxyphosphorylacetate has a molecular weight of 267.24 g/mol, XLogP of 1.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-diethoxyphosphorylacetate is sourced from PubChem (CID 22557681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).