1,5-bis(diethoxyphosphoryl)pentan-3-one

C13H28O7P2 — CID 12030147

IUPAC1,5-bis(diethoxyphosphoryl)pentan-3-one
SMILESCCOP(=O)(CCC(=O)CCP(=O)(OCC)OCC)OCC
InChIInChI=1S/C13H28O7P2/c1-5-17-21(15,18-6-2)11-9-13(14)10-12-22(16,19-7-3)20-8-4/h5-12H2,1-4H3
InChIKeyYNUSZECLJVIFGU-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.87
Rot. Bonds14

About 1,5-bis(diethoxyphosphoryl)pentan-3-one

1,5-bis(diethoxyphosphoryl)pentan-3-one (PubChem CID 12030147) has the molecular formula C13H28O7P2 and a molecular weight of 358.31 g/mol. Its IUPAC name is 1,5-bis(diethoxyphosphoryl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(diethoxyphosphoryl)pentan-3-one
PubChem CID12030147
Molecular FormulaC13H28O7P2
Molecular Weight358.31 g/mol
Exact Mass358.13
IUPAC Name1,5-bis(diethoxyphosphoryl)pentan-3-one
SMILESCCOP(=O)(CCC(=O)CCP(=O)(OCC)OCC)OCC
InChIInChI=1S/C13H28O7P2/c1-5-17-21(15,18-6-2)11-9-13(14)10-12-22(16,19-7-3)20-8-4/h5-12H2,1-4H3
InChIKeyYNUSZECLJVIFGU-UHFFFAOYSA-N
XLogP3.87
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, (3-methyl-2-oxobutyl)-, diethyl ester
CID 11831018
Diethyl (3-oxobutyl)phosphonate
CID 14033
Diethyl (2-oxobutyl)phosphonate
CID 4662402
Phosphonic acid, (2-oxopentyl)-, dimethyl ester
CID 11629756
1,3-Bis(dimethylphosphono)propan-2-one
CID 13512255
3-Diethoxyphosphoryl-3-fluorobutan-2-one
CID 12187449
1-Diethoxyphosphoryl-1-fluorobutan-2-one
CID 14169140
2-Diethoxyphosphorylhexan-3-one
CID 10933467
2-Diethoxyphosphorylpentan-3-one
CID 13642670
Diethylphosphonoacetylacetone
CID 14225956
Diethyl (2-oxocyclopentyl)phosphonate
CID 10466036
Phosphonic acid, (1-methyl-2-oxopropyl)-, diethyl ester
CID 10878355

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(diethoxyphosphoryl)pentan-3-one?
The IUPAC name of 1,5-bis(diethoxyphosphoryl)pentan-3-one (CID 12030147) is 1,5-bis(diethoxyphosphoryl)pentan-3-one.
What is the SMILES notation for 1,5-bis(diethoxyphosphoryl)pentan-3-one?
The canonical SMILES for 1,5-bis(diethoxyphosphoryl)pentan-3-one is CCOP(=O)(CCC(=O)CCP(=O)(OCC)OCC)OCC.
What is the InChIKey of 1,5-bis(diethoxyphosphoryl)pentan-3-one?
The InChIKey is YNUSZECLJVIFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O7P2/c1-5-17-21(15,18-6-2)11-9-13(14)10-12-22(16,19-7-3)20-8-4/h5-12H2,1-4H3.
What are the key properties of 1,5-bis(diethoxyphosphoryl)pentan-3-one?
1,5-bis(diethoxyphosphoryl)pentan-3-one has a molecular weight of 358.31 g/mol, XLogP of 3.87, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(diethoxyphosphoryl)pentan-3-one is sourced from PubChem (CID 12030147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).