tris[(E)-but-2-en-2-yl] phosphate

C12H21O4P — CID 121482577

IUPACtris[(E)-but-2-en-2-yl] phosphate
SMILESC/C=C(\C)OP(=O)(O/C(C)=C/C)O/C(C)=C/C
InChIInChI=1S/C12H21O4P/c1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3/h7-9H,1-6H3/b10-7+,11-8+,12-9+
InChIKeyNPIBFGQGZWDEMO-SRDSWEMOSA-N
MW260.27 g/mol
LogP4.92
Rot. Bonds6

About tris[(E)-but-2-en-2-yl] phosphate

tris[(E)-but-2-en-2-yl] phosphate (PubChem CID 121482577) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is tris[(E)-but-2-en-2-yl] phosphate.

Molecular Properties

Compound Nametris[(E)-but-2-en-2-yl] phosphate
PubChem CID121482577
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Nametris[(E)-but-2-en-2-yl] phosphate
SMILESC/C=C(\C)OP(=O)(O/C(C)=C/C)O/C(C)=C/C
InChIInChI=1S/C12H21O4P/c1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3/h7-9H,1-6H3/b10-7+,11-8+,12-9+
InChIKeyNPIBFGQGZWDEMO-SRDSWEMOSA-N
XLogP4.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 54.92
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'}

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Frequently Asked Questions

What is the IUPAC name of tris[(E)-but-2-en-2-yl] phosphate?
The IUPAC name of tris[(E)-but-2-en-2-yl] phosphate (CID 121482577) is tris[(E)-but-2-en-2-yl] phosphate.
What is the SMILES notation for tris[(E)-but-2-en-2-yl] phosphate?
The canonical SMILES for tris[(E)-but-2-en-2-yl] phosphate is C/C=C(\C)OP(=O)(O/C(C)=C/C)O/C(C)=C/C.
What is the InChIKey of tris[(E)-but-2-en-2-yl] phosphate?
The InChIKey is NPIBFGQGZWDEMO-SRDSWEMOSA-N. The full InChI is InChI=1S/C12H21O4P/c1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3/h7-9H,1-6H3/b10-7+,11-8+,12-9+.
What are the key properties of tris[(E)-but-2-en-2-yl] phosphate?
tris[(E)-but-2-en-2-yl] phosphate has a molecular weight of 260.27 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(E)-but-2-en-2-yl] phosphate is sourced from PubChem (CID 121482577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).