phenyl bis(3,3,5-trimethylhexyl) phosphate

C24H43O4P — CID 139886314

IUPACphenyl bis(3,3,5-trimethylhexyl) phosphate
SMILESCC(C)CC(C)(C)CCOP(=O)(OCCC(C)(C)CC(C)C)Oc1ccccc1
InChIInChI=1S/C24H43O4P/c1-20(2)18-23(5,6)14-16-26-29(25,28-22-12-10-9-11-13-22)27-17-15-24(7,8)19-21(3)4/h9-13,20-21H,14-19H2,1-8H3
InChIKeyMQDFNFRGRKUYGL-UHFFFAOYSA-N
MW426.58 g/mol
LogP8.13
Rot. Bonds14

About phenyl bis(3,3,5-trimethylhexyl) phosphate

phenyl bis(3,3,5-trimethylhexyl) phosphate (PubChem CID 139886314) has the molecular formula C24H43O4P and a molecular weight of 426.58 g/mol. Its IUPAC name is phenyl bis(3,3,5-trimethylhexyl) phosphate.

Molecular Properties

Compound Namephenyl bis(3,3,5-trimethylhexyl) phosphate
PubChem CID139886314
Molecular FormulaC24H43O4P
Molecular Weight426.58 g/mol
Exact Mass426.29
IUPAC Namephenyl bis(3,3,5-trimethylhexyl) phosphate
SMILESCC(C)CC(C)(C)CCOP(=O)(OCCC(C)(C)CC(C)C)Oc1ccccc1
InChIInChI=1S/C24H43O4P/c1-20(2)18-23(5,6)14-16-26-29(25,28-22-12-10-9-11-13-22)27-17-15-24(7,8)19-21(3)4/h9-13,20-21H,14-19H2,1-8H3
InChIKeyMQDFNFRGRKUYGL-UHFFFAOYSA-N
XLogP8.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl bis(3,5,5-trimethylhexyl) phosphate
CID 18412862
2-methylpropane;triphenyl phosphate
CID 91193965
heptyl pentyl phenyl phosphate
CID 21454681
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504
2-(dimethylamino)ethyl diphenyl phosphate
CID 169439172
hexyl diphenyl phosphate
CID 13389453
bis(2-methylbutan-2-yl) phenyl phosphate
CID 174786523
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
methoxymethyl diphenyl phosphate
CID 18345572

Frequently Asked Questions

What is the IUPAC name of phenyl bis(3,3,5-trimethylhexyl) phosphate?
The IUPAC name of phenyl bis(3,3,5-trimethylhexyl) phosphate (CID 139886314) is phenyl bis(3,3,5-trimethylhexyl) phosphate.
What is the SMILES notation for phenyl bis(3,3,5-trimethylhexyl) phosphate?
The canonical SMILES for phenyl bis(3,3,5-trimethylhexyl) phosphate is CC(C)CC(C)(C)CCOP(=O)(OCCC(C)(C)CC(C)C)Oc1ccccc1.
What is the InChIKey of phenyl bis(3,3,5-trimethylhexyl) phosphate?
The InChIKey is MQDFNFRGRKUYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43O4P/c1-20(2)18-23(5,6)14-16-26-29(25,28-22-12-10-9-11-13-22)27-17-15-24(7,8)19-21(3)4/h9-13,20-21H,14-19H2,1-8H3.
What are the key properties of phenyl bis(3,3,5-trimethylhexyl) phosphate?
phenyl bis(3,3,5-trimethylhexyl) phosphate has a molecular weight of 426.58 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl bis(3,3,5-trimethylhexyl) phosphate is sourced from PubChem (CID 139886314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).