bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate

C17H36O7P2 — CID 14086663

IUPACbis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate
SMILESC=C(C)CCOP(=O)(OCC(C)C)OP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C17H36O7P2/c1-14(2)9-10-20-25(18,21-11-15(3)4)24-26(19,22-12-16(5)6)23-13-17(7)8/h15-17H,1,9-13H2,2-8H3
InChIKeyUZTPYQMZFBVREE-UHFFFAOYSA-N
MW414.42 g/mol
LogP6.22
Rot. Bonds15

About bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate

bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate (PubChem CID 14086663) has the molecular formula C17H36O7P2 and a molecular weight of 414.42 g/mol. Its IUPAC name is bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate.

Molecular Properties

Compound Namebis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate
PubChem CID14086663
Molecular FormulaC17H36O7P2
Molecular Weight414.42 g/mol
Exact Mass414.19
IUPAC Namebis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate
SMILESC=C(C)CCOP(=O)(OCC(C)C)OP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C17H36O7P2/c1-14(2)9-10-20-25(18,21-11-15(3)4)24-26(19,22-12-16(5)6)23-13-17(7)8/h15-17H,1,9-13H2,2-8H3
InChIKeyUZTPYQMZFBVREE-UHFFFAOYSA-N
XLogP6.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 56.22
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

3-Methylbut-3-enyl pyrophosphate
CID 15983957
[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
[3-Methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate
CID 14086654
Diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate
CID 14086660
Dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate
CID 14086661
[Butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
CID 14086662
4-[Chloro(2-methylpropoxy)phosphoryl]oxy-2-methylbut-1-ene
CID 14086643
Di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate
CID 134976545
2,3-Dimethylbut-3-enyl phosphono hydrogen phosphate
CID 177698937

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate?
The IUPAC name of bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate (CID 14086663) is bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate.
What is the SMILES notation for bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate?
The canonical SMILES for bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate is C=C(C)CCOP(=O)(OCC(C)C)OP(=O)(OCC(C)C)OCC(C)C.
What is the InChIKey of bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate?
The InChIKey is UZTPYQMZFBVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O7P2/c1-14(2)9-10-20-25(18,21-11-15(3)4)24-26(19,22-12-16(5)6)23-13-17(7)8/h15-17H,1,9-13H2,2-8H3.
What are the key properties of bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate?
bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate has a molecular weight of 414.42 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate is sourced from PubChem (CID 14086663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).