(E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one

C7H13O4P — CID 101018337

IUPAC(E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)P(=O)(OC)OC
InChIInChI=1S/C7H13O4P/c1-5-6(2)7(8)12(9,10-3)11-4/h5H,1-4H3/b6-5+
InChIKeyVDZAJIOLERMLBR-AATRIKPKSA-N
MW192.15 g/mol
LogP1.97
Rot. Bonds4

About (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one

(E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one (PubChem CID 101018337) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one
PubChem CID101018337
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Name(E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)P(=O)(OC)OC
InChIInChI=1S/C7H13O4P/c1-5-6(2)7(8)12(9,10-3)11-4/h5H,1-4H3/b6-5+
InChIKeyVDZAJIOLERMLBR-AATRIKPKSA-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

1-dimethoxyphosphoryl-3-methylbut-2-en-1-one
CID 54399412
methoxy(oxaldehydoyl)phosphinic acid
CID 87673316
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
CID 142670732
2-(2-methylbut-2-enoyloxy)ethylphosphonic acid
CID 91184370
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
carbanylium;methyl dihydrogen phosphate
CID 165007935
acetic acid;dimethylphosphoryloxymethane
CID 174989212
1-dimethoxyphosphorylbut-3-en-1-one
CID 87462623
methyl (E)-3-dimethoxyphosphoryl-2-methylprop-2-enoate
CID 15247807
trihydroxy-[hydroxy(methoxy)phosphoryl]carbonylphosphanium
CID 56626308
methyl dihydrogen phosphate;prop-2-enoic acid
CID 159593084
1,6-bis(dimethoxyphosphoryl)hexane-1,6-dione
CID 19008700

Frequently Asked Questions

What is the IUPAC name of (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one?
The IUPAC name of (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one (CID 101018337) is (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one is C/C=C(\C)C(=O)P(=O)(OC)OC.
What is the InChIKey of (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one?
The InChIKey is VDZAJIOLERMLBR-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13O4P/c1-5-6(2)7(8)12(9,10-3)11-4/h5H,1-4H3/b6-5+.
What are the key properties of (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one?
(E)-1-dimethoxyphosphoryl-2-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 (E)-1-dimethoxyphosphoryl-2-methylbut-2-en-1-one is sourced from PubChem (CID 101018337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).