phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate

C20H36O7P2 — CID 5281909

IUPACphosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-
InChIKeyOINNEUNVOZHBOX-KWBDAJKESA-N
MW450.45 g/mol
LogP6.36
Rot. Bonds14

About phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate

phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate (PubChem CID 5281909) has the molecular formula C20H36O7P2 and a molecular weight of 450.45 g/mol. Its IUPAC name is phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
PubChem CID5281909
Molecular FormulaC20H36O7P2
Molecular Weight450.45 g/mol
Exact Mass450.19
IUPAC Namephosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-
InChIKeyOINNEUNVOZHBOX-KWBDAJKESA-N
XLogP6.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate?
The IUPAC name of phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate (CID 5281909) is phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate.
What is the SMILES notation for phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate?
The canonical SMILES for phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate?
The InChIKey is OINNEUNVOZHBOX-KWBDAJKESA-N. The full InChI is InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-.
What are the key properties of phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate?
phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate has a molecular weight of 450.45 g/mol, XLogP of 6.36, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate is sourced from PubChem (CID 5281909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).