tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate

C24H27O4P — CID 134341219

IUPACtris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate
SMILESC=C/C=C\C=C(/C=C)OP(=O)(O/C(C=C)=C/C=C\C=C)O/C(C=C)=C/C=C\C=C
InChIInChI=1S/C24H27O4P/c1-7-13-16-19-22(10-4)26-29(25,27-23(11-5)20-17-14-8-2)28-24(12-6)21-18-15-9-3/h7-21H,1-6H2/b16-13-,17-14-,18-15-,22-19+,23-20+,24-21+
InChIKeyMIWREFZEBRMRKV-ZBGQTWBDSA-N
MW410.45 g/mol
LogP7.58
Rot. Bonds15

About tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate

tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate (PubChem CID 134341219) has the molecular formula C24H27O4P and a molecular weight of 410.45 g/mol. Its IUPAC name is tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate.

Molecular Properties

Compound Nametris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate
PubChem CID134341219
Molecular FormulaC24H27O4P
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Nametris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate
SMILESC=C/C=C\C=C(/C=C)OP(=O)(O/C(C=C)=C/C=C\C=C)O/C(C=C)=C/C=C\C=C
InChIInChI=1S/C24H27O4P/c1-7-13-16-19-22(10-4)26-29(25,27-23(11-5)20-17-14-8-2)28-24(12-6)21-18-15-9-3/h7-21H,1-6H2/b16-13-,17-14-,18-15-,22-19+,23-20+,24-21+
InChIKeyMIWREFZEBRMRKV-ZBGQTWBDSA-N
XLogP7.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.58
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,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate?
The IUPAC name of tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate (CID 134341219) is tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate.
What is the SMILES notation for tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate?
The canonical SMILES for tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate is C=C/C=C\C=C(/C=C)OP(=O)(O/C(C=C)=C/C=C\C=C)O/C(C=C)=C/C=C\C=C.
What is the InChIKey of tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate?
The InChIKey is MIWREFZEBRMRKV-ZBGQTWBDSA-N. The full InChI is InChI=1S/C24H27O4P/c1-7-13-16-19-22(10-4)26-29(25,27-23(11-5)20-17-14-8-2)28-24(12-6)21-18-15-9-3/h7-21H,1-6H2/b16-13-,17-14-,18-15-,22-19+,23-20+,24-21+.
What are the key properties of tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate?
tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate has a molecular weight of 410.45 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate is sourced from PubChem (CID 134341219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).