tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate

C30H51O4P — CID 87479949

IUPACtris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51O4P/c1-25(2)13-10-16-28(7)19-22-32-35(31,33-23-20-29(8)17-11-14-26(3)4)34-24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3/b28-19+,29-20+,30-21+
InChIKeyWHRXSQAZCNEMLH-YILJOUTGSA-N
MW506.71 g/mol
LogP10.22
Rot. Bonds18

About tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate

tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate (PubChem CID 87479949) has the molecular formula C30H51O4P and a molecular weight of 506.71 g/mol. Its IUPAC name is tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate.

Molecular Properties

Compound Nametris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
PubChem CID87479949
Molecular FormulaC30H51O4P
Molecular Weight506.71 g/mol
Exact Mass506.35
IUPAC Nametris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51O4P/c1-25(2)13-10-16-28(7)19-22-32-35(31,33-23-20-29(8)17-11-14-26(3)4)34-24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3/b28-19+,29-20+,30-21+
InChIKeyWHRXSQAZCNEMLH-YILJOUTGSA-N
XLogP10.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 510.22
H-Bond Donors ≤ 50
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 tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate?
The IUPAC name of tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate (CID 87479949) is tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate.
What is the SMILES notation for tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate?
The canonical SMILES for tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate is CC(C)=CCC/C(C)=C/COP(=O)(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate?
The InChIKey is WHRXSQAZCNEMLH-YILJOUTGSA-N. The full InChI is InChI=1S/C30H51O4P/c1-25(2)13-10-16-28(7)19-22-32-35(31,33-23-20-29(8)17-11-14-26(3)4)34-24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3/b28-19+,29-20+,30-21+.
What are the key properties of tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate?
tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate has a molecular weight of 506.71 g/mol, XLogP of 10.22, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate is sourced from PubChem (CID 87479949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).