2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate

C12H13Cl3O3 — CID 91691495

IUPAC2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate
SMILESCC(C)(C)COC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O3/c1-12(2,3)6-17-11(16)18-10-8(14)4-7(13)5-9(10)15/h4-5H,6H2,1-3H3
InChIKeyJRNZYTFNEPRHKY-UHFFFAOYSA-N
MW311.59 g/mol
LogP5.21
Rot. Bonds2

About 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate

2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate (PubChem CID 91691495) has the molecular formula C12H13Cl3O3 and a molecular weight of 311.59 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate
PubChem CID91691495
Molecular FormulaC12H13Cl3O3
Molecular Weight311.59 g/mol
Exact Mass309.99
IUPAC Name2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate
SMILESCC(C)(C)COC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O3/c1-12(2,3)6-17-11(16)18-10-8(14)4-7(13)5-9(10)15/h4-5H,6H2,1-3H3
InChIKeyJRNZYTFNEPRHKY-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate?
The IUPAC name of 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate (CID 91691495) is 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate.
What is the SMILES notation for 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate?
The canonical SMILES for 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate is CC(C)(C)COC(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate?
The InChIKey is JRNZYTFNEPRHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O3/c1-12(2,3)6-17-11(16)18-10-8(14)4-7(13)5-9(10)15/h4-5H,6H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate?
2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate has a molecular weight of 311.59 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate is sourced from PubChem (CID 91691495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).