[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen

C32H66O20P6-2 — CID 160632698

IUPAC[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen
SMILESC.C=C(C)CCOP(=O)(O)OP(=O)([O-])O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(C)(=O)O.CC(C)=CCOP(=O)(O)OP(=O)([O-])O.[H][H]
InChIInChI=1S/C21H38O6P2.2C5H12O7P2.CH4.H2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-26-29(24,25)27-28(6,22)23;2*1-5(2)3-4-11-14(9,10)12-13(6,7)8;;/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3,(H,22,23)(H,24,25);3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);1,3-4H2,2H3,(H,9,10)(H2,6,7,8);1H4;1H/p-2/b19-12+,20-14+,21-16+;;;;
InChIKeyRICTWPUUJRPIMY-BFUOMBPZSA-L
MW956.70 g/mol
LogP9.06
Rot. Bonds25

About [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen

[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen (PubChem CID 160632698) has the molecular formula C32H66O20P6-2 and a molecular weight of 956.70 g/mol. Its IUPAC name is [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen.

Molecular Properties

Compound Name[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen
PubChem CID160632698
Molecular FormulaC32H66O20P6-2
Molecular Weight956.70 g/mol
Exact Mass956.26
IUPAC Name[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen
SMILESC.C=C(C)CCOP(=O)(O)OP(=O)([O-])O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(C)(=O)O.CC(C)=CCOP(=O)(O)OP(=O)([O-])O.[H][H]
InChIInChI=1S/C21H38O6P2.2C5H12O7P2.CH4.H2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-26-29(24,25)27-28(6,22)23;2*1-5(2)3-4-11-14(9,10)12-13(6,7)8;;/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3,(H,22,23)(H,24,25);3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);1,3-4H2,2H3,(H,9,10)(H2,6,7,8);1H4;1H/p-2/b19-12+,20-14+,21-16+;;;;
InChIKeyRICTWPUUJRPIMY-BFUOMBPZSA-L
XLogP9.06
TPSA325.30 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500956.70
LogP ≤ 59.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen with MolForge

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Related Compounds

phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 5280700
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid
CID 95401005
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808
azane;phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 71299734
[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 134692049

Frequently Asked Questions

What is the IUPAC name of [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen?
The IUPAC name of [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen (CID 160632698) is [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen.
What is the SMILES notation for [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen?
The canonical SMILES for [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen is C.C=C(C)CCOP(=O)(O)OP(=O)([O-])O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(C)(=O)O.CC(C)=CCOP(=O)(O)OP(=O)([O-])O.[H][H].
What is the InChIKey of [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen?
The InChIKey is RICTWPUUJRPIMY-BFUOMBPZSA-L. The full InChI is InChI=1S/C21H38O6P2.2C5H12O7P2.CH4.H2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-26-29(24,25)27-28(6,22)23;2*1-5(2)3-4-11-14(9,10)12-13(6,7)8;;/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3,(H,22,23)(H,24,25);3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);1,3-4H2,2H3,(H,9,10)(H2,6,7,8);1H4;1H/p-2/b19-12+,20-14+,21-16+;;;;.
What are the key properties of [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen?
[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen has a molecular weight of 956.70 g/mol, XLogP of 9.06, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen is sourced from PubChem (CID 160632698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).