tris[(E)-3-ethylpent-1-enyl] phosphate

C21H39O4P — CID 142696294

IUPACtris[(E)-3-ethylpent-1-enyl] phosphate
SMILESCCC(/C=C/OP(=O)(O/C=C/C(CC)CC)O/C=C/C(CC)CC)CC
InChIInChI=1S/C21H39O4P/c1-7-19(8-2)13-16-23-26(22,24-17-14-20(9-3)10-4)25-18-15-21(11-5)12-6/h13-21H,7-12H2,1-6H3/b16-13+,17-14+,18-15+
InChIKeyHXVDKDCPBMQGPO-NLCRRHETSA-N
MW386.51 g/mol
LogP7.99
Rot. Bonds15

About tris[(E)-3-ethylpent-1-enyl] phosphate

tris[(E)-3-ethylpent-1-enyl] phosphate (PubChem CID 142696294) has the molecular formula C21H39O4P and a molecular weight of 386.51 g/mol. Its IUPAC name is tris[(E)-3-ethylpent-1-enyl] phosphate.

Molecular Properties

Compound Nametris[(E)-3-ethylpent-1-enyl] phosphate
PubChem CID142696294
Molecular FormulaC21H39O4P
Molecular Weight386.51 g/mol
Exact Mass386.26
IUPAC Nametris[(E)-3-ethylpent-1-enyl] phosphate
SMILESCCC(/C=C/OP(=O)(O/C=C/C(CC)CC)O/C=C/C(CC)CC)CC
InChIInChI=1S/C21H39O4P/c1-7-19(8-2)13-16-23-26(22,24-17-14-20(9-3)10-4)25-18-15-21(11-5)12-6/h13-21H,7-12H2,1-6H3/b16-13+,17-14+,18-15+
InChIKeyHXVDKDCPBMQGPO-NLCRRHETSA-N
XLogP7.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 57.99
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)-3-ethylpent-1-enyl] phosphate?
The IUPAC name of tris[(E)-3-ethylpent-1-enyl] phosphate (CID 142696294) is tris[(E)-3-ethylpent-1-enyl] phosphate.
What is the SMILES notation for tris[(E)-3-ethylpent-1-enyl] phosphate?
The canonical SMILES for tris[(E)-3-ethylpent-1-enyl] phosphate is CCC(/C=C/OP(=O)(O/C=C/C(CC)CC)O/C=C/C(CC)CC)CC.
What is the InChIKey of tris[(E)-3-ethylpent-1-enyl] phosphate?
The InChIKey is HXVDKDCPBMQGPO-NLCRRHETSA-N. The full InChI is InChI=1S/C21H39O4P/c1-7-19(8-2)13-16-23-26(22,24-17-14-20(9-3)10-4)25-18-15-21(11-5)12-6/h13-21H,7-12H2,1-6H3/b16-13+,17-14+,18-15+.
What are the key properties of tris[(E)-3-ethylpent-1-enyl] phosphate?
tris[(E)-3-ethylpent-1-enyl] phosphate has a molecular weight of 386.51 g/mol, XLogP of 7.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(E)-3-ethylpent-1-enyl] phosphate is sourced from PubChem (CID 142696294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).