1-dimethoxyphosphorylbutan-2-one

C6H13O4P — CID 10856066

IUPAC1-dimethoxyphosphorylbutan-2-one
SMILESCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-6(7)5-11(8,9-2)10-3/h4-5H2,1-3H3
InChIKeyZXNCLYVHPBPHNZ-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.45
Rot. Bonds5

About 1-dimethoxyphosphorylbutan-2-one

1-dimethoxyphosphorylbutan-2-one (PubChem CID 10856066) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-dimethoxyphosphorylbutan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphorylbutan-2-one
PubChem CID10856066
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name1-dimethoxyphosphorylbutan-2-one
SMILESCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-6(7)5-11(8,9-2)10-3/h4-5H2,1-3H3
InChIKeyZXNCLYVHPBPHNZ-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.45
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 1-dimethoxyphosphorylbutan-2-one?
The IUPAC name of 1-dimethoxyphosphorylbutan-2-one (CID 10856066) is 1-dimethoxyphosphorylbutan-2-one.
What is the SMILES notation for 1-dimethoxyphosphorylbutan-2-one?
The canonical SMILES for 1-dimethoxyphosphorylbutan-2-one is CCC(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylbutan-2-one?
The InChIKey is ZXNCLYVHPBPHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-4-6(7)5-11(8,9-2)10-3/h4-5H2,1-3H3.
What are the key properties of 1-dimethoxyphosphorylbutan-2-one?
1-dimethoxyphosphorylbutan-2-one has a molecular weight of 180.14 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylbutan-2-one is sourced from PubChem (CID 10856066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).