tris[(3E)-penta-1,3-dien-2-yl] phosphate

C15H21O4P — CID 88803338

IUPACtris[(3E)-penta-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/C)OP(=O)(OC(=C)/C=C/C)OC(=C)/C=C/C
InChIInChI=1S/C15H21O4P/c1-7-10-13(4)17-20(16,18-14(5)11-8-2)19-15(6)12-9-3/h7-12H,4-6H2,1-3H3/b10-7+,11-8+,12-9+
InChIKeyHHDNYBDLALIZEY-SRDSWEMOSA-N
MW296.30 g/mol
LogP5.41
Rot. Bonds9

About tris[(3E)-penta-1,3-dien-2-yl] phosphate

tris[(3E)-penta-1,3-dien-2-yl] phosphate (PubChem CID 88803338) has the molecular formula C15H21O4P and a molecular weight of 296.30 g/mol. Its IUPAC name is tris[(3E)-penta-1,3-dien-2-yl] phosphate.

Molecular Properties

Compound Nametris[(3E)-penta-1,3-dien-2-yl] phosphate
PubChem CID88803338
Molecular FormulaC15H21O4P
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Nametris[(3E)-penta-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/C)OP(=O)(OC(=C)/C=C/C)OC(=C)/C=C/C
InChIInChI=1S/C15H21O4P/c1-7-10-13(4)17-20(16,18-14(5)11-8-2)19-15(6)12-9-3/h7-12H,4-6H2,1-3H3/b10-7+,11-8+,12-9+
InChIKeyHHDNYBDLALIZEY-SRDSWEMOSA-N
XLogP5.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.30
LogP ≤ 55.41
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)-penta-1,3-dien-2-yl] phosphate?
The IUPAC name of tris[(3E)-penta-1,3-dien-2-yl] phosphate (CID 88803338) is tris[(3E)-penta-1,3-dien-2-yl] phosphate.
What is the SMILES notation for tris[(3E)-penta-1,3-dien-2-yl] phosphate?
The canonical SMILES for tris[(3E)-penta-1,3-dien-2-yl] phosphate is C=C(/C=C/C)OP(=O)(OC(=C)/C=C/C)OC(=C)/C=C/C.
What is the InChIKey of tris[(3E)-penta-1,3-dien-2-yl] phosphate?
The InChIKey is HHDNYBDLALIZEY-SRDSWEMOSA-N. The full InChI is InChI=1S/C15H21O4P/c1-7-10-13(4)17-20(16,18-14(5)11-8-2)19-15(6)12-9-3/h7-12H,4-6H2,1-3H3/b10-7+,11-8+,12-9+.
What are the key properties of tris[(3E)-penta-1,3-dien-2-yl] phosphate?
tris[(3E)-penta-1,3-dien-2-yl] phosphate has a molecular weight of 296.30 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3E)-penta-1,3-dien-2-yl] phosphate is sourced from PubChem (CID 88803338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).