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

C21H36O7P2 — CID 10576001

IUPAC[(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate
SMILESC=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O7P2/c1-6-21(16-17-27-30(25,26)28-29(22,23)24)15-9-14-20(5)13-8-12-19(4)11-7-10-18(2)3/h6,10,12,14,16H,1,7-9,11,13,15,17H2,2-5H3,(H,25,26)(H2,22,23,24)/b19-12+,20-14+,21-16+
InChIKeyLCLOQXIAVGWVEU-RFRQLJORSA-N
MW462.46 g/mol
LogP6.52
Rot. Bonds15

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

[(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate (PubChem CID 10576001) has the molecular formula C21H36O7P2 and a molecular weight of 462.46 g/mol. Its IUPAC name is [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate
PubChem CID10576001
Molecular FormulaC21H36O7P2
Molecular Weight462.46 g/mol
Exact Mass462.19
IUPAC Name[(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate
SMILESC=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O7P2/c1-6-21(16-17-27-30(25,26)28-29(22,23)24)15-9-14-20(5)13-8-12-19(4)11-7-10-18(2)3/h6,10,12,14,16H,1,7-9,11,13,15,17H2,2-5H3,(H,25,26)(H2,22,23,24)/b19-12+,20-14+,21-16+
InChIKeyLCLOQXIAVGWVEU-RFRQLJORSA-N
XLogP6.52
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate?
The IUPAC name of [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate (CID 10576001) is [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate is C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate?
The InChIKey is LCLOQXIAVGWVEU-RFRQLJORSA-N. The full InChI is InChI=1S/C21H36O7P2/c1-6-21(16-17-27-30(25,26)28-29(22,23)24)15-9-14-20(5)13-8-12-19(4)11-7-10-18(2)3/h6,10,12,14,16H,1,7-9,11,13,15,17H2,2-5H3,(H,25,26)(H2,22,23,24)/b19-12+,20-14+,21-16+.
What are the key properties of [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate?
[(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate has a molecular weight of 462.46 g/mol, XLogP of 6.52, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E,10E)-3-ethenyl-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10576001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).