bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate

C13H26Cl3O4P — CID 87778288

IUPACbis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate
SMILESCC(C)COP(=O)(OCC(C)C)OC(Cl)(Cl)C(C)(C)CCl
InChIInChI=1S/C13H26Cl3O4P/c1-10(2)7-18-21(17,19-8-11(3)4)20-13(15,16)12(5,6)9-14/h10-11H,7-9H2,1-6H3
InChIKeyVVFRATINXNBZKT-UHFFFAOYSA-N
MW383.68 g/mol
LogP5.85
Rot. Bonds10

About bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate

bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate (PubChem CID 87778288) has the molecular formula C13H26Cl3O4P and a molecular weight of 383.68 g/mol. Its IUPAC name is bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate.

Molecular Properties

Compound Namebis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate
PubChem CID87778288
Molecular FormulaC13H26Cl3O4P
Molecular Weight383.68 g/mol
Exact Mass382.06
IUPAC Namebis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate
SMILESCC(C)COP(=O)(OCC(C)C)OC(Cl)(Cl)C(C)(C)CCl
InChIInChI=1S/C13H26Cl3O4P/c1-10(2)7-18-21(17,19-8-11(3)4)20-13(15,16)12(5,6)9-14/h10-11H,7-9H2,1-6H3
InChIKeyVVFRATINXNBZKT-UHFFFAOYSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.68
LogP ≤ 55.85
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'}

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Related Compounds

bis(2-methylpropyl) 1,2,2,2-tetrachloroethyl phosphate
CID 3030000
2-methylpropyl dipropan-2-yl phosphate
CID 10728615
chloro methyl 2-methylpropyl phosphate
CID 118608255
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
CID 88822213
tris[(2R)-2-chloropropyl] phosphate
CID 91865019
tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate
CID 88821760
2-methylpropyl phosphate
CID 22629809
bis(2-methylpropyl) pentyl phosphate
CID 54560421
bis(2-bromopropyl) 2-chloropropyl phosphate
CID 71364134
1-[bis(2-methylpropoxy)phosphorylsulfanyl-(2-methylpropoxy)phosphoryl]oxy-2-methylpropane
CID 134977347
[1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate
CID 23280284
ethyl bis(1,1,2-trichloroethyl) phosphate
CID 139654084

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate?
The IUPAC name of bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate (CID 87778288) is bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate.
What is the SMILES notation for bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate?
The canonical SMILES for bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate is CC(C)COP(=O)(OCC(C)C)OC(Cl)(Cl)C(C)(C)CCl.
What is the InChIKey of bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate?
The InChIKey is VVFRATINXNBZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Cl3O4P/c1-10(2)7-18-21(17,19-8-11(3)4)20-13(15,16)12(5,6)9-14/h10-11H,7-9H2,1-6H3.
What are the key properties of bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate?
bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate has a molecular weight of 383.68 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (1,1,3-trichloro-2,2-dimethylpropyl) phosphate is sourced from PubChem (CID 87778288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).