1-dimethoxyphosphoryl-2-methylpropan-1-one

C6H13O4P — CID 12633718

IUPAC1-dimethoxyphosphoryl-2-methylpropan-1-one
SMILESCOP(=O)(OC)C(=O)C(C)C
InChIInChI=1S/C6H13O4P/c1-5(2)6(7)11(8,9-3)10-4/h5H,1-4H3
InChIKeyXYCZHVSVBZYTJX-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.65
Rot. Bonds4

About 1-dimethoxyphosphoryl-2-methylpropan-1-one

1-dimethoxyphosphoryl-2-methylpropan-1-one (PubChem CID 12633718) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-2-methylpropan-1-one
PubChem CID12633718
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name1-dimethoxyphosphoryl-2-methylpropan-1-one
SMILESCOP(=O)(OC)C(=O)C(C)C
InChIInChI=1S/C6H13O4P/c1-5(2)6(7)11(8,9-3)10-4/h5H,1-4H3
InChIKeyXYCZHVSVBZYTJX-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.65
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-dimethoxyphosphoryl-2-methylpropan-1-one?
The IUPAC name of 1-dimethoxyphosphoryl-2-methylpropan-1-one (CID 12633718) is 1-dimethoxyphosphoryl-2-methylpropan-1-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-2-methylpropan-1-one?
The canonical SMILES for 1-dimethoxyphosphoryl-2-methylpropan-1-one is COP(=O)(OC)C(=O)C(C)C.
What is the InChIKey of 1-dimethoxyphosphoryl-2-methylpropan-1-one?
The InChIKey is XYCZHVSVBZYTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-5(2)6(7)11(8,9-3)10-4/h5H,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-2-methylpropan-1-one?
1-dimethoxyphosphoryl-2-methylpropan-1-one has a molecular weight of 180.14 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-2-methylpropan-1-one is sourced from PubChem (CID 12633718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).