bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate

C22H27O4P — CID 130346880

IUPACbis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate
SMILESC=C/C=C\C(=C/C=C)OP(=O)(OC(/C=C\C)=C/C=C)OC(/C=C\C)=C/C=C
InChIInChI=1S/C22H27O4P/c1-7-13-19-22(18-12-6)26-27(23,24-20(14-8-2)15-9-3)25-21(16-10-4)17-11-5/h7-19H,1-2,4,6H2,3,5H3/b15-9-,17-11-,19-13-,20-14+,21-16+,22-18+
InChIKeyRUBBSWXOFVHDIJ-HMYSDSTOSA-N
MW386.43 g/mol
LogP7.25
Rot. Bonds13

About bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate

bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate (PubChem CID 130346880) has the molecular formula C22H27O4P and a molecular weight of 386.43 g/mol. Its IUPAC name is bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate.

Molecular Properties

Compound Namebis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate
PubChem CID130346880
Molecular FormulaC22H27O4P
Molecular Weight386.43 g/mol
Exact Mass386.16
IUPAC Namebis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate
SMILESC=C/C=C\C(=C/C=C)OP(=O)(OC(/C=C\C)=C/C=C)OC(/C=C\C)=C/C=C
InChIInChI=1S/C22H27O4P/c1-7-13-19-22(18-12-6)26-27(23,24-20(14-8-2)15-9-3)25-21(16-10-4)17-11-5/h7-19H,1-2,4,6H2,3,5H3/b15-9-,17-11-,19-13-,20-14+,21-16+,22-18+
InChIKeyRUBBSWXOFVHDIJ-HMYSDSTOSA-N
XLogP7.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 57.25
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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Related Compounds

diethyl [(3E)-penta-1,3-dien-2-yl] phosphate
CID 13664603
CID 178336384
CID 178336384
Diethyl penta-1,3-dien-2-yl phosphate
CID 53734873
Dimethyl penta-1,3-dien-2-yl phosphate
CID 53763343
Dimethyl penta-1,3-dien-3-yl phosphate
CID 54296380
Diethyl penta-1,3-dien-3-yl phosphate
CID 54527451
tris[(3E)-3-methylpenta-1,3-dien-2-yl] phosphate
CID 88803290
tris[(3E)-penta-1,3-dien-2-yl] phosphate
CID 88803338
Penta-1,3-dien-2-yl dihydrogen phosphate
CID 88803339
tris[(3Z)-penta-1,3-dien-3-yl] phosphate
CID 88803675
Penta-1,3-dien-3-yl dihydrogen phosphate
CID 88803676
Bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane
CID 91249339

Frequently Asked Questions

What is the IUPAC name of bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate?
The IUPAC name of bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate (CID 130346880) is bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate.
What is the SMILES notation for bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate?
The canonical SMILES for bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate is C=C/C=C\C(=C/C=C)OP(=O)(OC(/C=C\C)=C/C=C)OC(/C=C\C)=C/C=C.
What is the InChIKey of bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate?
The InChIKey is RUBBSWXOFVHDIJ-HMYSDSTOSA-N. The full InChI is InChI=1S/C22H27O4P/c1-7-13-19-22(18-12-6)26-27(23,24-20(14-8-2)15-9-3)25-21(16-10-4)17-11-5/h7-19H,1-2,4,6H2,3,5H3/b15-9-,17-11-,19-13-,20-14+,21-16+,22-18+.
What are the key properties of bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate?
bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate has a molecular weight of 386.43 g/mol, XLogP of 7.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate is sourced from PubChem (CID 130346880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).