1-dimethoxyphosphorylbutan-1-one

C6H13O4P — CID 15685100

IUPAC1-dimethoxyphosphorylbutan-1-one
SMILESCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-5-6(7)11(8,9-2)10-3/h4-5H2,1-3H3
InChIKeyXPSXEKWPLDGUPP-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.80
Rot. Bonds5

About 1-dimethoxyphosphorylbutan-1-one

1-dimethoxyphosphorylbutan-1-one (PubChem CID 15685100) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-dimethoxyphosphorylbutan-1-one.

Molecular Properties

Compound Name1-dimethoxyphosphorylbutan-1-one
PubChem CID15685100
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name1-dimethoxyphosphorylbutan-1-one
SMILESCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-5-6(7)11(8,9-2)10-3/h4-5H2,1-3H3
InChIKeyXPSXEKWPLDGUPP-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-dimethoxyphosphorylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689
1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one
CID 87699359
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
CID 19008744
disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
CID 19008713
disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
CID 19008783
1-dicyclopentyloxyphosphorylbutan-1-one
CID 23002147
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
S-ethyl dimethoxyphosphorylmethanethioate
CID 14937900
1-[methoxy(methyl)phosphoryl]oxypentan-2-one
CID 88842238
di(butanoyloxy)phosphoryl butanoate
CID 23615252

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylbutan-1-one?
The IUPAC name of 1-dimethoxyphosphorylbutan-1-one (CID 15685100) is 1-dimethoxyphosphorylbutan-1-one.
What is the SMILES notation for 1-dimethoxyphosphorylbutan-1-one?
The canonical SMILES for 1-dimethoxyphosphorylbutan-1-one is CCCC(=O)P(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylbutan-1-one?
The InChIKey is XPSXEKWPLDGUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-4-5-6(7)11(8,9-2)10-3/h4-5H2,1-3H3.
What are the key properties of 1-dimethoxyphosphorylbutan-1-one?
1-dimethoxyphosphorylbutan-1-one has a molecular weight of 180.14 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylbutan-1-one is sourced from PubChem (CID 15685100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).