1-diethoxyphosphoryloct-1-ene

C12H25O3P — CID 54302676

IUPAC1-diethoxyphosphoryloct-1-ene
SMILESCCCCCCC=CP(=O)(OCC)OCC
InChIInChI=1S/C12H25O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h11-12H,4-10H2,1-3H3
InChIKeySFIPUAGMBWDDPI-UHFFFAOYSA-N
MW248.30 g/mol
LogP4.74
Rot. Bonds10

About 1-diethoxyphosphoryloct-1-ene

1-diethoxyphosphoryloct-1-ene (PubChem CID 54302676) has the molecular formula C12H25O3P and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-diethoxyphosphoryloct-1-ene.

Molecular Properties

Compound Name1-diethoxyphosphoryloct-1-ene
PubChem CID54302676
Molecular FormulaC12H25O3P
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name1-diethoxyphosphoryloct-1-ene
SMILESCCCCCCC=CP(=O)(OCC)OCC
InChIInChI=1S/C12H25O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h11-12H,4-10H2,1-3H3
InChIKeySFIPUAGMBWDDPI-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryloct-1-ene 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-diethoxyphosphoryloct-1-ene?
The IUPAC name of 1-diethoxyphosphoryloct-1-ene (CID 54302676) is 1-diethoxyphosphoryloct-1-ene.
What is the SMILES notation for 1-diethoxyphosphoryloct-1-ene?
The canonical SMILES for 1-diethoxyphosphoryloct-1-ene is CCCCCCC=CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryloct-1-ene?
The InChIKey is SFIPUAGMBWDDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryloct-1-ene?
1-diethoxyphosphoryloct-1-ene has a molecular weight of 248.30 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryloct-1-ene is sourced from PubChem (CID 54302676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).