[[(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

C40H70O13P4 — CID 174057821

IUPAC[[(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
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(OC/C=C(\C)CCC=C(C)C)OP(=O)(OCC=C(C)CCC=C(C)CCC=C(C)C)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C40H70O13P4/c1-33(2)17-12-20-36(7)23-15-25-39(10)28-31-49-56(46,48-30-27-38(9)22-14-19-35(5)6)53-57(47,52-55(44,45)51-54(41,42)43)50-32-29-40(11)26-16-24-37(8)21-13-18-34(3)4/h17-19,23-24,27-29H,12-16,20-22,25-26,30-32H2,1-11H3,(H,44,45)(H2,41,42,43)/b36-23?,37-24?,38-27+,39-28?,40-29?
InChIKeyYDNUBVRDYSMNLI-XOGFCVTCSA-N
MW882.88 g/mol
LogP14.03
Rot. Bonds30

About [[(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

[[(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 (PubChem CID 174057821) has the molecular formula C40H70O13P4 and a molecular weight of 882.88 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID174057821
Molecular FormulaC40H70O13P4
Molecular Weight882.88 g/mol
Exact Mass882.38
IUPAC Name[[(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
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(OC/C=C(\C)CCC=C(C)C)OP(=O)(OCC=C(C)CCC=C(C)CCC=C(C)C)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C40H70O13P4/c1-33(2)17-12-20-36(7)23-15-25-39(10)28-31-49-56(46,48-30-27-38(9)22-14-19-35(5)6)53-57(47,52-55(44,45)51-54(41,42)43)50-32-29-40(11)26-16-24-37(8)21-13-18-34(3)4/h17-19,23-24,27-29H,12-16,20-22,25-26,30-32H2,1-11H3,(H,44,45)(H2,41,42,43)/b36-23?,37-24?,38-27+,39-28?,40-29?
InChIKeyYDNUBVRDYSMNLI-XOGFCVTCSA-N
XLogP14.03
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.88
LogP ≤ 514.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(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 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
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
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)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
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
[(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
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(OC/C=C(\C)CCC=C(C)C)OP(=O)(OCC=C(C)CCC=C(C)CCC=C(C)C)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(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?
The InChIKey is YDNUBVRDYSMNLI-XOGFCVTCSA-N. The full InChI is InChI=1S/C40H70O13P4/c1-33(2)17-12-20-36(7)23-15-25-39(10)28-31-49-56(46,48-30-27-38(9)22-14-19-35(5)6)53-57(47,52-55(44,45)51-54(41,42)43)50-32-29-40(11)26-16-24-37(8)21-13-18-34(3)4/h17-19,23-24,27-29H,12-16,20-22,25-26,30-32H2,1-11H3,(H,44,45)(H2,41,42,43)/b36-23?,37-24?,38-27+,39-28?,40-29?.
What are the key properties of [[(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?
[[(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 has a molecular weight of 882.88 g/mol, XLogP of 14.03, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 174057821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).