1-dimethoxyphosphoryl-3-methylbut-2-en-1-one

C7H13O4P — CID 54399412

IUPAC1-dimethoxyphosphoryl-3-methylbut-2-en-1-one
SMILESCOP(=O)(OC)C(=O)C=C(C)C
InChIInChI=1S/C7H13O4P/c1-6(2)5-7(8)12(9,10-3)11-4/h5H,1-4H3
InChIKeyVMIMDOUCKQUOFZ-UHFFFAOYSA-N
MW192.15 g/mol
LogP1.97
Rot. Bonds4

About 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one

1-dimethoxyphosphoryl-3-methylbut-2-en-1-one (PubChem CID 54399412) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-methylbut-2-en-1-one
PubChem CID54399412
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Name1-dimethoxyphosphoryl-3-methylbut-2-en-1-one
SMILESCOP(=O)(OC)C(=O)C=C(C)C
InChIInChI=1S/C7H13O4P/c1-6(2)5-7(8)12(9,10-3)11-4/h5H,1-4H3
InChIKeyVMIMDOUCKQUOFZ-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one
CID 101018337
silyl 3-methylbut-2-enoate
CID 172808710
methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate
CID 54369846
acetic acid;dimethylphosphoryloxymethane
CID 174989212
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
methoxy(oxaldehydoyl)phosphinic acid
CID 87673316
1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700
tris(dimethyl hydrogen phosphate);titanium
CID 131876605
dimethyl hydrogen phosphate;methane
CID 88807117
dimethyl hydrogen phosphate;heptahydrate
CID 175149976
methyl N-dimethoxyphosphorylcarbonylcarbamate
CID 57190698
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one (CID 54399412) is 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one is COP(=O)(OC)C(=O)C=C(C)C.
What is the InChIKey of 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one?
The InChIKey is VMIMDOUCKQUOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-6(2)5-7(8)12(9,10-3)11-4/h5H,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one?
1-dimethoxyphosphoryl-3-methylbut-2-en-1-one has a molecular weight of 192.15 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-methylbut-2-en-1-one is sourced from PubChem (CID 54399412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).