prop-1-ene;tris(4-methylphenyl) phosphate

C24H27O4P — CID 174447332

IUPACprop-1-ene;tris(4-methylphenyl) phosphate
SMILESC=CC.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O4P.C3H6/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-3-2/h4-15H,1-3H3;3H,1H2,2H3
InChIKeyKVTKYBRAXKLJDA-UHFFFAOYSA-N
MW410.45 g/mol
LogP7.45
Rot. Bonds6

About prop-1-ene;tris(4-methylphenyl) phosphate

prop-1-ene;tris(4-methylphenyl) phosphate (PubChem CID 174447332) has the molecular formula C24H27O4P and a molecular weight of 410.45 g/mol. Its IUPAC name is prop-1-ene;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Nameprop-1-ene;tris(4-methylphenyl) phosphate
PubChem CID174447332
Molecular FormulaC24H27O4P
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Nameprop-1-ene;tris(4-methylphenyl) phosphate
SMILESC=CC.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O4P.C3H6/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-3-2/h4-15H,1-3H3;3H,1H2,2H3
InChIKeyKVTKYBRAXKLJDA-UHFFFAOYSA-N
XLogP7.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.45
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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Related Compounds

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CID 67928069
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magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
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propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
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CID 174666198
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CID 175314566
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bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
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Frequently Asked Questions

What is the IUPAC name of prop-1-ene;tris(4-methylphenyl) phosphate?
The IUPAC name of prop-1-ene;tris(4-methylphenyl) phosphate (CID 174447332) is prop-1-ene;tris(4-methylphenyl) phosphate.
What is the SMILES notation for prop-1-ene;tris(4-methylphenyl) phosphate?
The canonical SMILES for prop-1-ene;tris(4-methylphenyl) phosphate is C=CC.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of prop-1-ene;tris(4-methylphenyl) phosphate?
The InChIKey is KVTKYBRAXKLJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.C3H6/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-3-2/h4-15H,1-3H3;3H,1H2,2H3.
What are the key properties of prop-1-ene;tris(4-methylphenyl) phosphate?
prop-1-ene;tris(4-methylphenyl) phosphate has a molecular weight of 410.45 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 174447332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).