4-dimethylphosphorylbutan-2-one

C6H13O2P — CID 23549048

IUPAC4-dimethylphosphorylbutan-2-one
SMILESCC(=O)CCP(C)(C)=O
InChIInChI=1S/C6H13O2P/c1-6(7)4-5-9(2,3)8/h4-5H2,1-3H3
InChIKeyRIGHEJIZWPJKJO-UHFFFAOYSA-N
MW148.14 g/mol
LogP1.59
Rot. Bonds3

About 4-dimethylphosphorylbutan-2-one

4-dimethylphosphorylbutan-2-one (PubChem CID 23549048) has the molecular formula C6H13O2P and a molecular weight of 148.14 g/mol. Its IUPAC name is 4-dimethylphosphorylbutan-2-one.

Molecular Properties

Compound Name4-dimethylphosphorylbutan-2-one
PubChem CID23549048
Molecular FormulaC6H13O2P
Molecular Weight148.14 g/mol
Exact Mass148.07
IUPAC Name4-dimethylphosphorylbutan-2-one
SMILESCC(=O)CCP(C)(C)=O
InChIInChI=1S/C6H13O2P/c1-6(7)4-5-9(2,3)8/h4-5H2,1-3H3
InChIKeyRIGHEJIZWPJKJO-UHFFFAOYSA-N
XLogP1.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethylphosphorylbutan-2-one?
The IUPAC name of 4-dimethylphosphorylbutan-2-one (CID 23549048) is 4-dimethylphosphorylbutan-2-one.
What is the SMILES notation for 4-dimethylphosphorylbutan-2-one?
The canonical SMILES for 4-dimethylphosphorylbutan-2-one is CC(=O)CCP(C)(C)=O.
What is the InChIKey of 4-dimethylphosphorylbutan-2-one?
The InChIKey is RIGHEJIZWPJKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O2P/c1-6(7)4-5-9(2,3)8/h4-5H2,1-3H3.
What are the key properties of 4-dimethylphosphorylbutan-2-one?
4-dimethylphosphorylbutan-2-one has a molecular weight of 148.14 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphorylbutan-2-one is sourced from PubChem (CID 23549048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).