tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate

C30H51O4P — CID 118627102

IUPACtris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate
SMILESCC/C=C/C(CC)=C(\CC)OP(=O)(O/C(CC)=C(/C=C/CC)CC)O/C(CC)=C(/C=C/CC)CC
InChIInChI=1S/C30H51O4P/c1-10-19-22-25(13-4)28(16-7)32-35(31,33-29(17-8)26(14-5)23-20-11-2)34-30(18-9)27(15-6)24-21-12-3/h19-24H,10-18H2,1-9H3/b22-19+,23-20+,24-21+,28-25+,29-26+,30-27+
InChIKeyNDARIDVKIXIVAK-PVNOLEPTSA-N
MW506.71 g/mol
LogP11.27
Rot. Bonds18

About tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate

tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate (PubChem CID 118627102) has the molecular formula C30H51O4P and a molecular weight of 506.71 g/mol. Its IUPAC name is tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate.

Molecular Properties

Compound Nametris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate
PubChem CID118627102
Molecular FormulaC30H51O4P
Molecular Weight506.71 g/mol
Exact Mass506.35
IUPAC Nametris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate
SMILESCC/C=C/C(CC)=C(\CC)OP(=O)(O/C(CC)=C(/C=C/CC)CC)O/C(CC)=C(/C=C/CC)CC
InChIInChI=1S/C30H51O4P/c1-10-19-22-25(13-4)28(16-7)32-35(31,33-29(17-8)26(14-5)23-20-11-2)34-30(18-9)27(15-6)24-21-12-3/h19-24H,10-18H2,1-9H3/b22-19+,23-20+,24-21+,28-25+,29-26+,30-27+
InChIKeyNDARIDVKIXIVAK-PVNOLEPTSA-N
XLogP11.27
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 ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate?
The IUPAC name of tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate (CID 118627102) is tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate.
What is the SMILES notation for tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate?
The canonical SMILES for tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate is CC/C=C/C(CC)=C(\CC)OP(=O)(O/C(CC)=C(/C=C/CC)CC)O/C(CC)=C(/C=C/CC)CC.
What is the InChIKey of tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate?
The InChIKey is NDARIDVKIXIVAK-PVNOLEPTSA-N. The full InChI is InChI=1S/C30H51O4P/c1-10-19-22-25(13-4)28(16-7)32-35(31,33-29(17-8)26(14-5)23-20-11-2)34-30(18-9)27(15-6)24-21-12-3/h19-24H,10-18H2,1-9H3/b22-19+,23-20+,24-21+,28-25+,29-26+,30-27+.
What are the key properties of tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate?
tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate has a molecular weight of 506.71 g/mol, XLogP of 11.27, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3E,5E)-4-ethylocta-3,5-dien-3-yl] phosphate is sourced from PubChem (CID 118627102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).