propan-2-one;tris(4-methylphenyl) phosphate

C24H27O5P — CID 174813500

IUPACpropan-2-one;tris(4-methylphenyl) phosphate
SMILESCC(C)=O.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O4P.C3H6O/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)4/h4-15H,1-3H3;1-2H3
InChIKeyOQQHIFYCGCLEQS-UHFFFAOYSA-N
MW426.45 g/mol
LogP6.85
Rot. Bonds6

About propan-2-one;tris(4-methylphenyl) phosphate

propan-2-one;tris(4-methylphenyl) phosphate (PubChem CID 174813500) has the molecular formula C24H27O5P and a molecular weight of 426.45 g/mol. Its IUPAC name is propan-2-one;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Namepropan-2-one;tris(4-methylphenyl) phosphate
PubChem CID174813500
Molecular FormulaC24H27O5P
Molecular Weight426.45 g/mol
Exact Mass426.16
IUPAC Namepropan-2-one;tris(4-methylphenyl) phosphate
SMILESCC(C)=O.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O4P.C3H6O/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)4/h4-15H,1-3H3;1-2H3
InChIKeyOQQHIFYCGCLEQS-UHFFFAOYSA-N
XLogP6.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332
isocyanic acid;tris(4-methylphenyl) phosphate
CID 174832408
bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
CID 172679442
anthracene-9,10-dione;tris(4-methylphenyl) phosphate
CID 175314566
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448

Frequently Asked Questions

What is the IUPAC name of propan-2-one;tris(4-methylphenyl) phosphate?
The IUPAC name of propan-2-one;tris(4-methylphenyl) phosphate (CID 174813500) is propan-2-one;tris(4-methylphenyl) phosphate.
What is the SMILES notation for propan-2-one;tris(4-methylphenyl) phosphate?
The canonical SMILES for propan-2-one;tris(4-methylphenyl) phosphate is CC(C)=O.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of propan-2-one;tris(4-methylphenyl) phosphate?
The InChIKey is OQQHIFYCGCLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.C3H6O/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)4/h4-15H,1-3H3;1-2H3.
What are the key properties of propan-2-one;tris(4-methylphenyl) phosphate?
propan-2-one;tris(4-methylphenyl) phosphate has a molecular weight of 426.45 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 174813500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).