diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate

C11H24O7P2 — CID 14086660

IUPACdiethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate
SMILESC=C(C)CCOP(=O)(OCC)OP(=O)(OCC)OCC
InChIInChI=1S/C11H24O7P2/c1-6-14-19(12,15-7-2)18-20(13,16-8-3)17-10-9-11(4)5/h4,6-10H2,1-3,5H3
InChIKeyHEKZVGCSKFQQTJ-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.31
Rot. Bonds12

About diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate

diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate (PubChem CID 14086660) has the molecular formula C11H24O7P2 and a molecular weight of 330.25 g/mol. Its IUPAC name is diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate.

Molecular Properties

Compound Namediethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate
PubChem CID14086660
Molecular FormulaC11H24O7P2
Molecular Weight330.25 g/mol
Exact Mass330.10
IUPAC Namediethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate
SMILESC=C(C)CCOP(=O)(OCC)OP(=O)(OCC)OCC
InChIInChI=1S/C11H24O7P2/c1-6-14-19(12,15-7-2)18-20(13,16-8-3)17-10-9-11(4)5/h4,6-10H2,1-3,5H3
InChIKeyHEKZVGCSKFQQTJ-UHFFFAOYSA-N
XLogP4.31
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Isopentenyl diphosphate
CID 1195
Isopentenyl phosphate
CID 21896400
3-Methylbut-3-enyl pyrophosphate
CID 15983957
3-Methylbut-3-en-1-yl phosphate
CID 44123422
isopentenyl pyrophosphate trilithium salt
CID 71311926
3-Methylidenepentyl phosphono hydrogen phosphate
CID 14163645
Isopentenyl methylenediphosphonate
CID 195260
Dihydroxy-(3-methylbut-3-enoxy)-trihydroxyphosphaniumyloxyphosphanium
CID 78225831
[Ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
CID 14086649
[3-Methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate
CID 14086650
[Butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate
CID 14086651
[3-Methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate
CID 14086652

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate?
The IUPAC name of diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate (CID 14086660) is diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate.
What is the SMILES notation for diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate?
The canonical SMILES for diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate is C=C(C)CCOP(=O)(OCC)OP(=O)(OCC)OCC.
What is the InChIKey of diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate?
The InChIKey is HEKZVGCSKFQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O7P2/c1-6-14-19(12,15-7-2)18-20(13,16-8-3)17-10-9-11(4)5/h4,6-10H2,1-3,5H3.
What are the key properties of diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate?
diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate has a molecular weight of 330.25 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate is sourced from PubChem (CID 14086660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).