bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate

C20H38O8P2 — CID 166721713

IUPACbis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate
SMILESCC(C)=CCOP(=O)(OCC=C(C)C)OP(=O)(OCC=C(C)C)OCC=C(C)C.O
InChIInChI=1S/C20H36O7P2.H2O/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;/h9-12H,13-16H2,1-8H3;1H2
InChIKeyLLIPCDUSVZECJZ-UHFFFAOYSA-N
MW468.46 g/mol
LogP6.33
Rot. Bonds14

About bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate

bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate (PubChem CID 166721713) has the molecular formula C20H38O8P2 and a molecular weight of 468.46 g/mol. Its IUPAC name is bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate.

Molecular Properties

Compound Namebis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate
PubChem CID166721713
Molecular FormulaC20H38O8P2
Molecular Weight468.46 g/mol
Exact Mass468.20
IUPAC Namebis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate
SMILESCC(C)=CCOP(=O)(OCC=C(C)C)OP(=O)(OCC=C(C)C)OCC=C(C)C.O
InChIInChI=1S/C20H36O7P2.H2O/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;/h9-12H,13-16H2,1-8H3;1H2
InChIKeyLLIPCDUSVZECJZ-UHFFFAOYSA-N
XLogP6.33
TPSA111.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 56.33
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

bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]phosphoryl bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 118025714
3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid
CID 174360920
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
[[(2E)-3,7-dimethylocta-2,6-dienoxy]-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate
CID 174057821
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
bis[(2E,6Z)-3,11-dimethyl-7-prop-1-ynyldodeca-2,6,10-trienoxy]phosphoryl bis[(2E,6Z)-3,11-dimethyl-7-prop-1-ynyldodeca-2,6,10-trienyl] phosphate
CID 135306560
3-methylbut-2-enyl nitrate
CID 10219448
[(2E)-3,7-dimethylocta-2,6-dienyl] dimethyl phosphate
CID 12949387
bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate
CID 87471449
bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
CID 91170796
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate?
The IUPAC name of bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate (CID 166721713) is bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate.
What is the SMILES notation for bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate?
The canonical SMILES for bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate is CC(C)=CCOP(=O)(OCC=C(C)C)OP(=O)(OCC=C(C)C)OCC=C(C)C.O.
What is the InChIKey of bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate?
The InChIKey is LLIPCDUSVZECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7P2.H2O/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;/h9-12H,13-16H2,1-8H3;1H2.
What are the key properties of bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate?
bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate has a molecular weight of 468.46 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate is sourced from PubChem (CID 166721713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).