3-dimethoxyphosphorylbutan-2-one

C6H13O4P — CID 11073986

IUPAC3-dimethoxyphosphorylbutan-2-one
SMILESCOP(=O)(OC)C(C)C(C)=O
InChIInChI=1S/C6H13O4P/c1-5(7)6(2)11(8,9-3)10-4/h6H,1-4H3
InChIKeyMUXQYSJXFNVPTM-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.45
Rot. Bonds4

About 3-dimethoxyphosphorylbutan-2-one

3-dimethoxyphosphorylbutan-2-one (PubChem CID 11073986) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 3-dimethoxyphosphorylbutan-2-one.

Molecular Properties

Compound Name3-dimethoxyphosphorylbutan-2-one
PubChem CID11073986
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name3-dimethoxyphosphorylbutan-2-one
SMILESCOP(=O)(OC)C(C)C(C)=O
InChIInChI=1S/C6H13O4P/c1-5(7)6(2)11(8,9-3)10-4/h6H,1-4H3
InChIKeyMUXQYSJXFNVPTM-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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 3-dimethoxyphosphorylbutan-2-one?
The IUPAC name of 3-dimethoxyphosphorylbutan-2-one (CID 11073986) is 3-dimethoxyphosphorylbutan-2-one.
What is the SMILES notation for 3-dimethoxyphosphorylbutan-2-one?
The canonical SMILES for 3-dimethoxyphosphorylbutan-2-one is COP(=O)(OC)C(C)C(C)=O.
What is the InChIKey of 3-dimethoxyphosphorylbutan-2-one?
The InChIKey is MUXQYSJXFNVPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-5(7)6(2)11(8,9-3)10-4/h6H,1-4H3.
What are the key properties of 3-dimethoxyphosphorylbutan-2-one?
3-dimethoxyphosphorylbutan-2-one has a molecular weight of 180.14 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphorylbutan-2-one is sourced from PubChem (CID 11073986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).