(1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid

C10H22O6P2 — CID 87547587

IUPAC(1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid
SMILESCCOP(=O)(OCC)C(=C(CC)CC)P(=O)(O)O
InChIInChI=1S/C10H22O6P2/c1-5-9(6-2)10(17(11,12)13)18(14,15-7-3)16-8-4/h5-8H2,1-4H3,(H2,11,12,13)
InChIKeyYYDBQMCEZCCJAN-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.46
Rot. Bonds8

About (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid

(1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid (PubChem CID 87547587) has the molecular formula C10H22O6P2 and a molecular weight of 300.23 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid
PubChem CID87547587
Molecular FormulaC10H22O6P2
Molecular Weight300.23 g/mol
Exact Mass300.09
IUPAC Name(1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid
SMILESCCOP(=O)(OCC)C(=C(CC)CC)P(=O)(O)O
InChIInChI=1S/C10H22O6P2/c1-5-9(6-2)10(17(11,12)13)18(14,15-7-3)16-8-4/h5-8H2,1-4H3,(H2,11,12,13)
InChIKeyYYDBQMCEZCCJAN-UHFFFAOYSA-N
XLogP3.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid 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 (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid?
The IUPAC name of (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid (CID 87547587) is (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid.
What is the SMILES notation for (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid?
The canonical SMILES for (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid is CCOP(=O)(OCC)C(=C(CC)CC)P(=O)(O)O.
What is the InChIKey of (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid?
The InChIKey is YYDBQMCEZCCJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6P2/c1-5-9(6-2)10(17(11,12)13)18(14,15-7-3)16-8-4/h5-8H2,1-4H3,(H2,11,12,13).
What are the key properties of (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid?
(1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid has a molecular weight of 300.23 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-2-ethylbut-1-enyl)phosphonic acid is sourced from PubChem (CID 87547587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).