1-dimethoxyphosphorylpentan-2-one

C7H15O4P — CID 11629756

IUPAC1-dimethoxyphosphorylpentan-2-one
SMILESCCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C7H15O4P/c1-4-5-7(8)6-12(9,10-2)11-3/h4-6H2,1-3H3
InChIKeyOQXQVUGMNUESFL-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.84
Rot. Bonds6

About 1-dimethoxyphosphorylpentan-2-one

1-dimethoxyphosphorylpentan-2-one (PubChem CID 11629756) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 1-dimethoxyphosphorylpentan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphorylpentan-2-one
PubChem CID11629756
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name1-dimethoxyphosphorylpentan-2-one
SMILESCCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C7H15O4P/c1-4-5-7(8)6-12(9,10-2)11-3/h4-6H2,1-3H3
InChIKeyOQXQVUGMNUESFL-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Diethoxyphosphorylpropan-2-one
CID 14028
Dimethyl (2-oxopropyl)phosphonate
CID 77872
Phosphonic acid, (2-oxobutyl)-, dimethyl ester
CID 10856066
Dimethyl (2-cyclopropyl-2-oxoethyl)phosphonate
CID 57624838
1-Dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 11809352
2-Diethoxyphosphorylhexan-3-one
CID 10933467
2-Diethoxyphosphorylpentan-3-one
CID 13642670
Diethylphosphonoacetylacetone
CID 14225956
Methylphosphonoacetone
CID 316550
Dimethyl (2-oxohexyl)phosphonate
CID 10889105
3-Diethoxyphosphorylpentan-2-one
CID 10900195
Phosphonic acid, (2-oxohexyl)-, diethyl ester
CID 10977428

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylpentan-2-one?
The IUPAC name of 1-dimethoxyphosphorylpentan-2-one (CID 11629756) is 1-dimethoxyphosphorylpentan-2-one.
What is the SMILES notation for 1-dimethoxyphosphorylpentan-2-one?
The canonical SMILES for 1-dimethoxyphosphorylpentan-2-one is CCCC(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylpentan-2-one?
The InChIKey is OQXQVUGMNUESFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-4-5-7(8)6-12(9,10-2)11-3/h4-6H2,1-3H3.
What are the key properties of 1-dimethoxyphosphorylpentan-2-one?
1-dimethoxyphosphorylpentan-2-one has a molecular weight of 194.17 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylpentan-2-one is sourced from PubChem (CID 11629756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).