bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate

C21H42Br3O4P — CID 91360011

IUPACbis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C21H42Br3O4P/c1-7-11-13-18(9-3)15-26-29(25,27-16-19(10-4)14-12-8-2)28-21(23,24)20(5,6)17-22/h18-19H,7-17H2,1-6H3
InChIKeyZZCNDZHZOKUHJH-UHFFFAOYSA-N
MW629.25 g/mol
LogP9.44
Rot. Bonds18

About bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate

bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate (PubChem CID 91360011) has the molecular formula C21H42Br3O4P and a molecular weight of 629.25 g/mol. Its IUPAC name is bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate.

Molecular Properties

Compound Namebis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate
PubChem CID91360011
Molecular FormulaC21H42Br3O4P
Molecular Weight629.25 g/mol
Exact Mass626.04
IUPAC Namebis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C21H42Br3O4P/c1-7-11-13-18(9-3)15-26-29(25,27-16-19(10-4)14-12-8-2)28-21(23,24)20(5,6)17-22/h18-19H,7-17H2,1-6H3
InChIKeyZZCNDZHZOKUHJH-UHFFFAOYSA-N
XLogP9.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.25
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
CID 16704221
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
bis(2-ethylhexyl) trimethylsilyl phosphate
CID 21351371
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
CID 87184341
CID 87184341
CID 131883274
CID 131883274
3-[[butyl(propoxy)phosphoryl]oxymethyl]heptane
CID 91716456
N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine
CID 15389102

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The IUPAC name of bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate (CID 91360011) is bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate.
What is the SMILES notation for bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The canonical SMILES for bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate is CCCCC(CC)COP(=O)(OCC(CC)CCCC)OC(Br)(Br)C(C)(C)CBr.
What is the InChIKey of bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The InChIKey is ZZCNDZHZOKUHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42Br3O4P/c1-7-11-13-18(9-3)15-26-29(25,27-16-19(10-4)14-12-8-2)28-21(23,24)20(5,6)17-22/h18-19H,7-17H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate has a molecular weight of 629.25 g/mol, XLogP of 9.44, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate is sourced from PubChem (CID 91360011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).