propan-2-yl 4,4,4-trichloro-3-methylbutanoate

C8H13Cl3O2 — CID 134975622

IUPACpropan-2-yl 4,4,4-trichloro-3-methylbutanoate
SMILESCC(C)OC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-5(2)13-7(12)4-6(3)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyUSKKKNZAYHDNDW-UHFFFAOYSA-N
MW247.55 g/mol
LogP3.33
Rot. Bonds3

About propan-2-yl 4,4,4-trichloro-3-methylbutanoate

propan-2-yl 4,4,4-trichloro-3-methylbutanoate (PubChem CID 134975622) has the molecular formula C8H13Cl3O2 and a molecular weight of 247.55 g/mol. Its IUPAC name is propan-2-yl 4,4,4-trichloro-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4,4-trichloro-3-methylbutanoate
PubChem CID134975622
Molecular FormulaC8H13Cl3O2
Molecular Weight247.55 g/mol
Exact Mass246.00
IUPAC Namepropan-2-yl 4,4,4-trichloro-3-methylbutanoate
SMILESCC(C)OC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-5(2)13-7(12)4-6(3)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyUSKKKNZAYHDNDW-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.55
LogP ≤ 53.33
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

Butyric acid, 2-ethyl-, 1,1,1-trichloroisopropyl ester
CID 44838
Butyl 2,2-dichloro-1-methylcyclopropanecarboxylate
CID 53816620
Butyl 2,2-dichlorocyclopropanecarboxylate
CID 220973
Butyl 4,4,4-trichlorobutanoate
CID 11021229
Ethyl 2,2-dichlorocyclopropane-1-carboxylate
CID 15652392
Butanoic acid, 4-chloro, 1,2-dimethylpropyl ester
CID 527697
Ethyl 2-(trichloromethyl)butanoate
CID 12036452
Methyl 4,4,4-trichloro-3-methylbutanoate
CID 14914166
Ethyl 4,4,4-trichloro-2-methylbutanoate
CID 13530547
Isopropyl 2,2-dichloro-3-methylcyclopropanecarboxylate
CID 15652393
Butan-2-yl 4,4,4-trichlorobutanoate
CID 15880193
2-Methylpropyl 4,4,4-trichlorobutanoate
CID 15880194

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4,4-trichloro-3-methylbutanoate?
The IUPAC name of propan-2-yl 4,4,4-trichloro-3-methylbutanoate (CID 134975622) is propan-2-yl 4,4,4-trichloro-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 4,4,4-trichloro-3-methylbutanoate?
The canonical SMILES for propan-2-yl 4,4,4-trichloro-3-methylbutanoate is CC(C)OC(=O)CC(C)C(Cl)(Cl)Cl.
What is the InChIKey of propan-2-yl 4,4,4-trichloro-3-methylbutanoate?
The InChIKey is USKKKNZAYHDNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O2/c1-5(2)13-7(12)4-6(3)8(9,10)11/h5-6H,4H2,1-3H3.
What are the key properties of propan-2-yl 4,4,4-trichloro-3-methylbutanoate?
propan-2-yl 4,4,4-trichloro-3-methylbutanoate has a molecular weight of 247.55 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4,4-trichloro-3-methylbutanoate is sourced from PubChem (CID 134975622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).