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

C68H100O7P2 — CID 135306560

IUPACbis[(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
SMILESCC#C/C(=C\CC/C(C)=C/COP(=O)(OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)OP(=O)(OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)CCC=C(C)C
InChIInChI=1S/C68H100O7P2/c1-17-29-65(41-21-33-57(5)6)45-25-37-61(13)49-53-71-76(69,72-54-50-62(14)38-26-46-66(30-18-2)42-22-34-58(7)8)75-77(70,73-55-51-63(15)39-27-47-67(31-19-3)43-23-35-59(9)10)74-56-52-64(16)40-28-48-68(32-20-4)44-24-36-60(11)12/h33-36,45-52H,21-28,37-44,53-56H2,1-16H3/b61-49+,62-50+,63-51+,64-52+,65-45+,66-46+,67-47+,68-48+
InChIKeyJIVOALLJQVHVKO-FTCWAACLSA-N
MW1091.49 g/mol
LogP20.98
Rot. Bonds38

About 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

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 (PubChem CID 135306560) has the molecular formula C68H100O7P2 and a molecular weight of 1091.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[(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
PubChem CID135306560
Molecular FormulaC68H100O7P2
Molecular Weight1091.49 g/mol
Exact Mass1090.69
IUPAC Namebis[(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
SMILESCC#C/C(=C\CC/C(C)=C/COP(=O)(OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)OP(=O)(OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)CCC=C(C)C
InChIInChI=1S/C68H100O7P2/c1-17-29-65(41-21-33-57(5)6)45-25-37-61(13)49-53-71-76(69,72-54-50-62(14)38-26-46-66(30-18-2)42-22-34-58(7)8)75-77(70,73-55-51-63(15)39-27-47-67(31-19-3)43-23-35-59(9)10)74-56-52-64(16)40-28-48-68(32-20-4)44-24-36-60(11)12/h33-36,45-52H,21-28,37-44,53-56H2,1-16H3/b61-49+,62-50+,63-51+,64-52+,65-45+,66-46+,67-47+,68-48+
InChIKeyJIVOALLJQVHVKO-FTCWAACLSA-N
XLogP20.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.49
LogP ≤ 520.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
[(2E)-3,7-dimethylocta-2,6-dienyl] dimethyl phosphate
CID 12949387
[[(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
methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid
CID 95401005
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#C/C(=C\CC/C(C)=C/COP(=O)(OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)OP(=O)(OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)OC/C=C(\C)CC/C=C(\C#CC)CCC=C(C)C)CCC=C(C)C.
What is the InChIKey of 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?
The InChIKey is JIVOALLJQVHVKO-FTCWAACLSA-N. The full InChI is InChI=1S/C68H100O7P2/c1-17-29-65(41-21-33-57(5)6)45-25-37-61(13)49-53-71-76(69,72-54-50-62(14)38-26-46-66(30-18-2)42-22-34-58(7)8)75-77(70,73-55-51-63(15)39-27-47-67(31-19-3)43-23-35-59(9)10)74-56-52-64(16)40-28-48-68(32-20-4)44-24-36-60(11)12/h33-36,45-52H,21-28,37-44,53-56H2,1-16H3/b61-49+,62-50+,63-51+,64-52+,65-45+,66-46+,67-47+,68-48+.
What are the key properties of 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?
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 has a molecular weight of 1091.49 g/mol, XLogP of 20.98, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135306560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).