tris(2-prop-2-enylhexyl) phosphate

C27H51O4P — CID 88745801

IUPACtris(2-prop-2-enylhexyl) phosphate
SMILESC=CCC(CCCC)COP(=O)(OCC(CC=C)CCCC)OCC(CC=C)CCCC
InChIInChI=1S/C27H51O4P/c1-7-13-19-25(16-10-4)22-29-32(28,30-23-26(17-11-5)20-14-8-2)31-24-27(18-12-6)21-15-9-3/h10-12,25-27H,4-9,13-24H2,1-3H3
InChIKeyMNOJZNZNPCLFMD-UHFFFAOYSA-N
MW470.68 g/mol
LogP9.29
Rot. Bonds24

About tris(2-prop-2-enylhexyl) phosphate

tris(2-prop-2-enylhexyl) phosphate (PubChem CID 88745801) has the molecular formula C27H51O4P and a molecular weight of 470.68 g/mol. Its IUPAC name is tris(2-prop-2-enylhexyl) phosphate.

Molecular Properties

Compound Nametris(2-prop-2-enylhexyl) phosphate
PubChem CID88745801
Molecular FormulaC27H51O4P
Molecular Weight470.68 g/mol
Exact Mass470.35
IUPAC Nametris(2-prop-2-enylhexyl) phosphate
SMILESC=CCC(CCCC)COP(=O)(OCC(CC=C)CCCC)OCC(CC=C)CCCC
InChIInChI=1S/C27H51O4P/c1-7-13-19-25(16-10-4)22-29-32(28,30-23-26(17-11-5)20-14-8-2)31-24-27(18-12-6)21-15-9-3/h10-12,25-27H,4-9,13-24H2,1-3H3
InChIKeyMNOJZNZNPCLFMD-UHFFFAOYSA-N
XLogP9.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 59.29
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(2-prop-2-enylhexyl) phosphate?
The IUPAC name of tris(2-prop-2-enylhexyl) phosphate (CID 88745801) is tris(2-prop-2-enylhexyl) phosphate.
What is the SMILES notation for tris(2-prop-2-enylhexyl) phosphate?
The canonical SMILES for tris(2-prop-2-enylhexyl) phosphate is C=CCC(CCCC)COP(=O)(OCC(CC=C)CCCC)OCC(CC=C)CCCC.
What is the InChIKey of tris(2-prop-2-enylhexyl) phosphate?
The InChIKey is MNOJZNZNPCLFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51O4P/c1-7-13-19-25(16-10-4)22-29-32(28,30-23-26(17-11-5)20-14-8-2)31-24-27(18-12-6)21-15-9-3/h10-12,25-27H,4-9,13-24H2,1-3H3.
What are the key properties of tris(2-prop-2-enylhexyl) phosphate?
tris(2-prop-2-enylhexyl) phosphate has a molecular weight of 470.68 g/mol, XLogP of 9.29, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-prop-2-enylhexyl) phosphate is sourced from PubChem (CID 88745801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).