[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate

C20H36O8P2 — CID 168749299

IUPAC[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC/C(=C\CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C20H36O8P2/c1-16(8-6-10-17(2)12-13-19-20(4,5)27-19)9-7-11-18(3)14-15-26-30(24,25)28-29(21,22)23/h9-10,14,19H,6-8,11-13,15H2,1-5H3,(H,24,25)(H2,21,22,23)/b16-9+,17-10+,18-14+
InChIKeyXGJKIFRZFLCEBP-OGJIFNPOSA-N
MW466.45 g/mol
LogP5.57
Rot. Bonds14

About [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 168749299) has the molecular formula C20H36O8P2 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID168749299
Molecular FormulaC20H36O8P2
Molecular Weight466.45 g/mol
Exact Mass466.19
IUPAC Name[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC/C(=C\CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C20H36O8P2/c1-16(8-6-10-17(2)12-13-19-20(4,5)27-19)9-7-11-18(3)14-15-26-30(24,25)28-29(21,22)23/h9-10,14,19H,6-8,11-13,15H2,1-5H3,(H,24,25)(H2,21,22,23)/b16-9+,17-10+,18-14+
InChIKeyXGJKIFRZFLCEBP-OGJIFNPOSA-N
XLogP5.57
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
[(2E,6E)-10-amino-3,7-dimethyldeca-2,6-dienyl] phosphono hydrogen phosphate
CID 167165873
[(2E,6E)-10-cyclopropylidene-3,7-dimethyldeca-2,6-dienyl] phosphono hydrogen phosphate
CID 100961461

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 168749299) is [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate is C/C(=C\CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is XGJKIFRZFLCEBP-OGJIFNPOSA-N. The full InChI is InChI=1S/C20H36O8P2/c1-16(8-6-10-17(2)12-13-19-20(4,5)27-19)9-7-11-18(3)14-15-26-30(24,25)28-29(21,22)23/h9-10,14,19H,6-8,11-13,15H2,1-5H3,(H,24,25)(H2,21,22,23)/b16-9+,17-10+,18-14+.
What are the key properties of [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 466.45 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 168749299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).