3-diethoxyphosphorylnon-1-en-4-one

C13H25O4P — CID 100967858

IUPAC3-diethoxyphosphorylnon-1-en-4-one
SMILESC=CC(C(=O)CCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O4P/c1-5-9-10-11-12(14)13(6-2)18(15,16-7-3)17-8-4/h6,13H,2,5,7-11H2,1,3-4H3
InChIKeyKRQFQPOIVNXVRM-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.96
Rot. Bonds11

About 3-diethoxyphosphorylnon-1-en-4-one

3-diethoxyphosphorylnon-1-en-4-one (PubChem CID 100967858) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-diethoxyphosphorylnon-1-en-4-one.

Molecular Properties

Compound Name3-diethoxyphosphorylnon-1-en-4-one
PubChem CID100967858
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name3-diethoxyphosphorylnon-1-en-4-one
SMILESC=CC(C(=O)CCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O4P/c1-5-9-10-11-12(14)13(6-2)18(15,16-7-3)17-8-4/h6,13H,2,5,7-11H2,1,3-4H3
InChIKeyKRQFQPOIVNXVRM-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylnon-1-en-4-one?
The IUPAC name of 3-diethoxyphosphorylnon-1-en-4-one (CID 100967858) is 3-diethoxyphosphorylnon-1-en-4-one.
What is the SMILES notation for 3-diethoxyphosphorylnon-1-en-4-one?
The canonical SMILES for 3-diethoxyphosphorylnon-1-en-4-one is C=CC(C(=O)CCCCC)P(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphorylnon-1-en-4-one?
The InChIKey is KRQFQPOIVNXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4P/c1-5-9-10-11-12(14)13(6-2)18(15,16-7-3)17-8-4/h6,13H,2,5,7-11H2,1,3-4H3.
What are the key properties of 3-diethoxyphosphorylnon-1-en-4-one?
3-diethoxyphosphorylnon-1-en-4-one has a molecular weight of 276.31 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylnon-1-en-4-one is sourced from PubChem (CID 100967858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).