3,3,3-trichloropropyl 2,2-dimethylpropanoate

C8H13Cl3O2 — CID 173447472

IUPAC3,3,3-trichloropropyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-7(2,3)6(12)13-5-4-8(9,10)11/h4-5H2,1-3H3
InChIKeyPDMKKPBQFOSGAW-UHFFFAOYSA-N
MW247.55 g/mol
LogP3.34
Rot. Bonds2

About 3,3,3-trichloropropyl 2,2-dimethylpropanoate

3,3,3-trichloropropyl 2,2-dimethylpropanoate (PubChem CID 173447472) has the molecular formula C8H13Cl3O2 and a molecular weight of 247.55 g/mol. Its IUPAC name is 3,3,3-trichloropropyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3,3,3-trichloropropyl 2,2-dimethylpropanoate
PubChem CID173447472
Molecular FormulaC8H13Cl3O2
Molecular Weight247.55 g/mol
Exact Mass246.00
IUPAC Name3,3,3-trichloropropyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-7(2,3)6(12)13-5-4-8(9,10)11/h4-5H2,1-3H3
InChIKeyPDMKKPBQFOSGAW-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
3,3,3-trichloropropyl acetate
CID 14970937
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 90159965
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloropropyl 2,2-dimethylpropanoate?
The IUPAC name of 3,3,3-trichloropropyl 2,2-dimethylpropanoate (CID 173447472) is 3,3,3-trichloropropyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3,3,3-trichloropropyl 2,2-dimethylpropanoate?
The canonical SMILES for 3,3,3-trichloropropyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloropropyl 2,2-dimethylpropanoate?
The InChIKey is PDMKKPBQFOSGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O2/c1-7(2,3)6(12)13-5-4-8(9,10)11/h4-5H2,1-3H3.
What are the key properties of 3,3,3-trichloropropyl 2,2-dimethylpropanoate?
3,3,3-trichloropropyl 2,2-dimethylpropanoate has a molecular weight of 247.55 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloropropyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173447472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).