5-diethoxyphosphoryloct-7-en-4-one

C12H23O4P — CID 101010575

IUPAC5-diethoxyphosphoryloct-7-en-4-one
SMILESC=CCC(C(=O)CCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O4P/c1-5-9-11(13)12(10-6-2)17(14,15-7-3)16-8-4/h6,12H,2,5,7-10H2,1,3-4H3
InChIKeyGMSVJVZRAALKJY-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.57
Rot. Bonds10

About 5-diethoxyphosphoryloct-7-en-4-one

5-diethoxyphosphoryloct-7-en-4-one (PubChem CID 101010575) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-diethoxyphosphoryloct-7-en-4-one.

Molecular Properties

Compound Name5-diethoxyphosphoryloct-7-en-4-one
PubChem CID101010575
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name5-diethoxyphosphoryloct-7-en-4-one
SMILESC=CCC(C(=O)CCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O4P/c1-5-9-11(13)12(10-6-2)17(14,15-7-3)16-8-4/h6,12H,2,5,7-10H2,1,3-4H3
InChIKeyGMSVJVZRAALKJY-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-diethoxyphosphoryloct-7-en-4-one 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 5-diethoxyphosphoryloct-7-en-4-one?
The IUPAC name of 5-diethoxyphosphoryloct-7-en-4-one (CID 101010575) is 5-diethoxyphosphoryloct-7-en-4-one.
What is the SMILES notation for 5-diethoxyphosphoryloct-7-en-4-one?
The canonical SMILES for 5-diethoxyphosphoryloct-7-en-4-one is C=CCC(C(=O)CCC)P(=O)(OCC)OCC.
What is the InChIKey of 5-diethoxyphosphoryloct-7-en-4-one?
The InChIKey is GMSVJVZRAALKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-5-9-11(13)12(10-6-2)17(14,15-7-3)16-8-4/h6,12H,2,5,7-10H2,1,3-4H3.
What are the key properties of 5-diethoxyphosphoryloct-7-en-4-one?
5-diethoxyphosphoryloct-7-en-4-one has a molecular weight of 262.29 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryloct-7-en-4-one is sourced from PubChem (CID 101010575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).