tris[(E)-but-2-enyl] phosphate

C12H21O4P — CID 23506133

IUPACtris[(E)-but-2-enyl] phosphate
SMILESC/C=C/COP(=O)(OC/C=C/C)OC/C=C/C
InChIInChI=1S/C12H21O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-9H,10-12H2,1-3H3/b7-4+,8-5+,9-6+
InChIKeyVBSRCZQVMDEMFS-OTWDQPKHSA-N
MW260.27 g/mol
LogP3.87
Rot. Bonds9

About tris[(E)-but-2-enyl] phosphate

tris[(E)-but-2-enyl] phosphate (PubChem CID 23506133) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is tris[(E)-but-2-enyl] phosphate.

Molecular Properties

Compound Nametris[(E)-but-2-enyl] phosphate
PubChem CID23506133
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Nametris[(E)-but-2-enyl] phosphate
SMILESC/C=C/COP(=O)(OC/C=C/C)OC/C=C/C
InChIInChI=1S/C12H21O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-9H,10-12H2,1-3H3/b7-4+,8-5+,9-6+
InChIKeyVBSRCZQVMDEMFS-OTWDQPKHSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-enyl] phosphate?
The IUPAC name of tris[(E)-but-2-enyl] phosphate (CID 23506133) is tris[(E)-but-2-enyl] phosphate.
What is the SMILES notation for tris[(E)-but-2-enyl] phosphate?
The canonical SMILES for tris[(E)-but-2-enyl] phosphate is C/C=C/COP(=O)(OC/C=C/C)OC/C=C/C.
What is the InChIKey of tris[(E)-but-2-enyl] phosphate?
The InChIKey is VBSRCZQVMDEMFS-OTWDQPKHSA-N. The full InChI is InChI=1S/C12H21O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-9H,10-12H2,1-3H3/b7-4+,8-5+,9-6+.
What are the key properties of tris[(E)-but-2-enyl] phosphate?
tris[(E)-but-2-enyl] phosphate has a molecular weight of 260.27 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(E)-but-2-enyl] phosphate is sourced from PubChem (CID 23506133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).