bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate

C20H36O7P2 — CID 23615474

IUPACbis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
SMILESC=C(C)CCOP(=O)(OCCC(=C)C)OP(=O)(OCCC(=C)C)OCCC(=C)C
InChIInChI=1S/C20H36O7P2/c1-17(2)9-13-23-28(21,24-14-10-18(3)4)27-29(22,25-15-11-19(5)6)26-16-12-20(7)8/h1,3,5,7,9-16H2,2,4,6,8H3
InChIKeyQUGXIRJGKGNLON-UHFFFAOYSA-N
MW450.45 g/mol
LogP7.15
Rot. Bonds18

About bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate

bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate (PubChem CID 23615474) has the molecular formula C20H36O7P2 and a molecular weight of 450.45 g/mol. Its IUPAC name is bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate.

Molecular Properties

Compound Namebis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
PubChem CID23615474
Molecular FormulaC20H36O7P2
Molecular Weight450.45 g/mol
Exact Mass450.19
IUPAC Namebis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
SMILESC=C(C)CCOP(=O)(OCCC(=C)C)OP(=O)(OCCC(=C)C)OCCC(=C)C
InChIInChI=1S/C20H36O7P2/c1-17(2)9-13-23-28(21,24-14-10-18(3)4)27-29(22,25-15-11-19(5)6)26-16-12-20(7)8/h1,3,5,7,9-16H2,2,4,6,8H3
InChIKeyQUGXIRJGKGNLON-UHFFFAOYSA-N
XLogP7.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 57.15
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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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate?
The IUPAC name of bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate (CID 23615474) is bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate.
What is the SMILES notation for bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate?
The canonical SMILES for bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate is C=C(C)CCOP(=O)(OCCC(=C)C)OP(=O)(OCCC(=C)C)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate?
The InChIKey is QUGXIRJGKGNLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7P2/c1-17(2)9-13-23-28(21,24-14-10-18(3)4)27-29(22,25-15-11-19(5)6)26-16-12-20(7)8/h1,3,5,7,9-16H2,2,4,6,8H3.
What are the key properties of bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate?
bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate has a molecular weight of 450.45 g/mol, XLogP of 7.15, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate is sourced from PubChem (CID 23615474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).