4-diethoxyphosphoryloctan-3-one

C12H25O4P — CID 11108204

IUPAC4-diethoxyphosphoryloctan-3-one
SMILESCCCCC(C(=O)CC)P(=O)(OCC)OCC
InChIInChI=1S/C12H25O4P/c1-5-9-10-12(11(13)6-2)17(14,15-7-3)16-8-4/h12H,5-10H2,1-4H3
InChIKeyXMZKQXAKCBGBAC-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.79
Rot. Bonds10

About 4-diethoxyphosphoryloctan-3-one

4-diethoxyphosphoryloctan-3-one (PubChem CID 11108204) has the molecular formula C12H25O4P and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-diethoxyphosphoryloctan-3-one.

Molecular Properties

Compound Name4-diethoxyphosphoryloctan-3-one
PubChem CID11108204
Molecular FormulaC12H25O4P
Molecular Weight264.30 g/mol
Exact Mass264.15
IUPAC Name4-diethoxyphosphoryloctan-3-one
SMILESCCCCC(C(=O)CC)P(=O)(OCC)OCC
InChIInChI=1S/C12H25O4P/c1-5-9-10-12(11(13)6-2)17(14,15-7-3)16-8-4/h12H,5-10H2,1-4H3
InChIKeyXMZKQXAKCBGBAC-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryloctan-3-one?
The IUPAC name of 4-diethoxyphosphoryloctan-3-one (CID 11108204) is 4-diethoxyphosphoryloctan-3-one.
What is the SMILES notation for 4-diethoxyphosphoryloctan-3-one?
The canonical SMILES for 4-diethoxyphosphoryloctan-3-one is CCCCC(C(=O)CC)P(=O)(OCC)OCC.
What is the InChIKey of 4-diethoxyphosphoryloctan-3-one?
The InChIKey is XMZKQXAKCBGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O4P/c1-5-9-10-12(11(13)6-2)17(14,15-7-3)16-8-4/h12H,5-10H2,1-4H3.
What are the key properties of 4-diethoxyphosphoryloctan-3-one?
4-diethoxyphosphoryloctan-3-one has a molecular weight of 264.30 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryloctan-3-one is sourced from PubChem (CID 11108204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).