1-dimethoxyphosphorylbut-3-en-1-one

C6H11O4P — CID 87462623

IUPAC1-dimethoxyphosphorylbut-3-en-1-one
SMILESC=CCC(=O)P(=O)(OC)OC
InChIInChI=1S/C6H11O4P/c1-4-5-6(7)11(8,9-2)10-3/h4H,1,5H2,2-3H3
InChIKeySBJJYBBADAPHOE-UHFFFAOYSA-N
MW178.12 g/mol
LogP1.58
Rot. Bonds5

About 1-dimethoxyphosphorylbut-3-en-1-one

1-dimethoxyphosphorylbut-3-en-1-one (PubChem CID 87462623) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is 1-dimethoxyphosphorylbut-3-en-1-one.

Molecular Properties

Compound Name1-dimethoxyphosphorylbut-3-en-1-one
PubChem CID87462623
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Name1-dimethoxyphosphorylbut-3-en-1-one
SMILESC=CCC(=O)P(=O)(OC)OC
InChIInChI=1S/C6H11O4P/c1-4-5-6(7)11(8,9-2)10-3/h4H,1,5H2,2-3H3
InChIKeySBJJYBBADAPHOE-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689
1-dimethoxyphosphorylbutan-1-one
CID 15685100
N-bis(prop-2-enoxy)phosphoryl-1-dimethoxyphosphorylformamide
CID 170085376
(213C)pent-4-en-2-one
CID 173180315
(1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene
CID 15564798
methyl dihydrogen phosphate;prop-2-enoic acid
CID 159593084
disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
CID 19008713
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
CID 19008744
disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
CID 19008783
5-amino-7-methoxyhept-1-en-4-one
CID 116567168
azane;methyl bis(prop-2-enyl) phosphate
CID 174513624

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylbut-3-en-1-one?
The IUPAC name of 1-dimethoxyphosphorylbut-3-en-1-one (CID 87462623) is 1-dimethoxyphosphorylbut-3-en-1-one.
What is the SMILES notation for 1-dimethoxyphosphorylbut-3-en-1-one?
The canonical SMILES for 1-dimethoxyphosphorylbut-3-en-1-one is C=CCC(=O)P(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylbut-3-en-1-one?
The InChIKey is SBJJYBBADAPHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-4-5-6(7)11(8,9-2)10-3/h4H,1,5H2,2-3H3.
What are the key properties of 1-dimethoxyphosphorylbut-3-en-1-one?
1-dimethoxyphosphorylbut-3-en-1-one has a molecular weight of 178.12 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylbut-3-en-1-one is sourced from PubChem (CID 87462623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).