bis(but-2-enyl) 2-ethylhexyl phosphate

C16H31O4P — CID 88514553

IUPACbis(but-2-enyl) 2-ethylhexyl phosphate
SMILESCC=CCOP(=O)(OCC=CC)OCC(CC)CCCC
InChIInChI=1S/C16H31O4P/c1-5-9-12-16(8-4)15-20-21(17,18-13-10-6-2)19-14-11-7-3/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3
InChIKeyRBLPSYXURFGJQI-UHFFFAOYSA-N
MW318.39 g/mol
LogP5.51
Rot. Bonds13

About bis(but-2-enyl) 2-ethylhexyl phosphate

bis(but-2-enyl) 2-ethylhexyl phosphate (PubChem CID 88514553) has the molecular formula C16H31O4P and a molecular weight of 318.39 g/mol. Its IUPAC name is bis(but-2-enyl) 2-ethylhexyl phosphate.

Molecular Properties

Compound Namebis(but-2-enyl) 2-ethylhexyl phosphate
PubChem CID88514553
Molecular FormulaC16H31O4P
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Namebis(but-2-enyl) 2-ethylhexyl phosphate
SMILESCC=CCOP(=O)(OCC=CC)OCC(CC)CCCC
InChIInChI=1S/C16H31O4P/c1-5-9-12-16(8-4)15-20-21(17,18-13-10-6-2)19-14-11-7-3/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3
InChIKeyRBLPSYXURFGJQI-UHFFFAOYSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.39
LogP ≤ 55.51
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 bis(but-2-enyl) 2-ethylhexyl phosphate?
The IUPAC name of bis(but-2-enyl) 2-ethylhexyl phosphate (CID 88514553) is bis(but-2-enyl) 2-ethylhexyl phosphate.
What is the SMILES notation for bis(but-2-enyl) 2-ethylhexyl phosphate?
The canonical SMILES for bis(but-2-enyl) 2-ethylhexyl phosphate is CC=CCOP(=O)(OCC=CC)OCC(CC)CCCC.
What is the InChIKey of bis(but-2-enyl) 2-ethylhexyl phosphate?
The InChIKey is RBLPSYXURFGJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O4P/c1-5-9-12-16(8-4)15-20-21(17,18-13-10-6-2)19-14-11-7-3/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3.
What are the key properties of bis(but-2-enyl) 2-ethylhexyl phosphate?
bis(but-2-enyl) 2-ethylhexyl phosphate has a molecular weight of 318.39 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enyl) 2-ethylhexyl phosphate is sourced from PubChem (CID 88514553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).