1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene

C14H30O6P2 — CID 134929353

IUPAC1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene
SMILESCCOP(=O)(OCC)C(C(C)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C14H30O6P2/c1-8-17-21(15,18-9-2)14(13(7)12(5)6)22(16,19-10-3)20-11-4/h14H,8-11H2,1-7H3
InChIKeyOORVUWJVHVKBIB-UHFFFAOYSA-N
MW356.34 g/mol
LogP5.20
Rot. Bonds11

About 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene

1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene (PubChem CID 134929353) has the molecular formula C14H30O6P2 and a molecular weight of 356.34 g/mol. Its IUPAC name is 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene.

Molecular Properties

Compound Name1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene
PubChem CID134929353
Molecular FormulaC14H30O6P2
Molecular Weight356.34 g/mol
Exact Mass356.15
IUPAC Name1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene
SMILESCCOP(=O)(OCC)C(C(C)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C14H30O6P2/c1-8-17-21(15,18-9-2)14(13(7)12(5)6)22(16,19-10-3)20-11-4/h14H,8-11H2,1-7H3
InChIKeyOORVUWJVHVKBIB-UHFFFAOYSA-N
XLogP5.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (2-methylallyl)phosphonate
CID 11008747
Diethyl 3-methyl-1,2-butadienylphosphonate
CID 380886
Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
2-Dibutoxyphosphoryl-3-methylbut-2-ene
CID 85846062
Diethyl (2-methylprop-1-en-1-yl)phosphonate
CID 13814071
(E)-1-diethoxyphosphoryl-2-methylbut-2-ene
CID 60075838
1,3-Bis(dimethylphosphono)-2-methylene-propane
CID 20526844
1-Diethoxyphosphoryl-4-methylpenta-2,3-diene
CID 12534452
2-Diethoxyphosphoryl-4-methylpenta-2,3-diene
CID 12863914
[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate
CID 13144832
[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] dimethyl phosphate
CID 13144833
1-Diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111804

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene?
The IUPAC name of 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene (CID 134929353) is 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene.
What is the SMILES notation for 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene?
The canonical SMILES for 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene is CCOP(=O)(OCC)C(C(C)=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene?
The InChIKey is OORVUWJVHVKBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O6P2/c1-8-17-21(15,18-9-2)14(13(7)12(5)6)22(16,19-10-3)20-11-4/h14H,8-11H2,1-7H3.
What are the key properties of 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene?
1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene has a molecular weight of 356.34 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene is sourced from PubChem (CID 134929353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).