[(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite

C14H30O6P2 — CID 23269857

IUPAC[(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite
SMILESCCOP(OCC)O/C(C)=C/C(C)(C)P(=O)(OCC)OCC
InChIInChI=1S/C14H30O6P2/c1-8-16-21(17-9-2)20-13(5)12-14(6,7)22(15,18-10-3)19-11-4/h12H,8-11H2,1-7H3/b13-12+
InChIKeyMDVZWPRRPOLQAW-OUKQBFOZSA-N
MW356.34 g/mol
LogP5.25
Rot. Bonds12

About [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite

[(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite (PubChem CID 23269857) has the molecular formula C14H30O6P2 and a molecular weight of 356.34 g/mol. Its IUPAC name is [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite.

Molecular Properties

Compound Name[(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite
PubChem CID23269857
Molecular FormulaC14H30O6P2
Molecular Weight356.34 g/mol
Exact Mass356.15
IUPAC Name[(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite
SMILESCCOP(OCC)O/C(C)=C/C(C)(C)P(=O)(OCC)OCC
InChIInChI=1S/C14H30O6P2/c1-8-16-21(17-9-2)20-13(5)12-14(6,7)22(15,18-10-3)19-11-4/h12H,8-11H2,1-7H3/b13-12+
InChIKeyMDVZWPRRPOLQAW-OUKQBFOZSA-N
XLogP5.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite 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 [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite?
The IUPAC name of [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite (CID 23269857) is [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite.
What is the SMILES notation for [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite?
The canonical SMILES for [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite is CCOP(OCC)O/C(C)=C/C(C)(C)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite?
The InChIKey is MDVZWPRRPOLQAW-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H30O6P2/c1-8-16-21(17-9-2)20-13(5)12-14(6,7)22(15,18-10-3)19-11-4/h12H,8-11H2,1-7H3/b13-12+.
What are the key properties of [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite?
[(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite has a molecular weight of 356.34 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-diethoxyphosphoryl-4-methylpent-2-en-2-yl] diethyl phosphite is sourced from PubChem (CID 23269857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).