[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate

C12H26O7P2 — CID 13144832

IUPAC[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(C/C(C)=C/OP(=O)(OCC)OCC)OCC
InChIInChI=1S/C12H26O7P2/c1-6-15-20(13,16-7-2)11-12(5)10-19-21(14,17-8-3)18-9-4/h10H,6-9,11H2,1-5H3/b12-10+
InChIKeyXQVXBOUECXBKFY-ZRDIBKRKSA-N
MW344.28 g/mol
LogP4.35
Rot. Bonds12

About [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate

[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate (PubChem CID 13144832) has the molecular formula C12H26O7P2 and a molecular weight of 344.28 g/mol. Its IUPAC name is [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate
PubChem CID13144832
Molecular FormulaC12H26O7P2
Molecular Weight344.28 g/mol
Exact Mass344.12
IUPAC Name[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(C/C(C)=C/OP(=O)(OCC)OCC)OCC
InChIInChI=1S/C12H26O7P2/c1-6-15-20(13,16-7-2)11-12(5)10-19-21(14,17-8-3)18-9-4/h10H,6-9,11H2,1-5H3/b12-10+
InChIKeyXQVXBOUECXBKFY-ZRDIBKRKSA-N
XLogP4.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphoric acid, tris(2-methylallyl)-
CID 95951
Diethyl (2-methylallyl)phosphonate
CID 11008747
Diethyl 3-methyl-1,2-butadienylphosphonate
CID 380886
Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
1-[Butoxy(2-methylprop-1-enyl)phosphoryl]oxybutane
CID 11172694
1,1-Bis(diethoxyphosphoryl)-3-methylbuta-1,2-diene
CID 101689314
Diethyl (2-methylprop-1-en-1-yl)phosphonate
CID 13814071
(E)-1-diethoxyphosphoryl-2-methylbut-2-ene
CID 60075838
3-Diethoxyphosphoryl-2-(diethoxyphosphorylmethyl)prop-1-ene
CID 10853702
Methallyl phosphonic acid diisopropyl ester
CID 13953151
1,3-Bis(dimethylphosphono)-2-methylene-propane
CID 20526844
1-Diethoxyphosphoryl-4-methylpenta-2,3-diene
CID 12534452

Frequently Asked Questions

What is the IUPAC name of [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate?
The IUPAC name of [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate (CID 13144832) is [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate?
The canonical SMILES for [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate is CCOP(=O)(C/C(C)=C/OP(=O)(OCC)OCC)OCC.
What is the InChIKey of [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate?
The InChIKey is XQVXBOUECXBKFY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H26O7P2/c1-6-15-20(13,16-7-2)11-12(5)10-19-21(14,17-8-3)18-9-4/h10H,6-9,11H2,1-5H3/b12-10+.
What are the key properties of [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate?
[(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate has a molecular weight of 344.28 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-diethoxyphosphoryl-2-methylprop-1-enyl] diethyl phosphate is sourced from PubChem (CID 13144832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).