3-chloropentyl 2,2-dichloroacetate

C7H11Cl3O2 — CID 13030353

IUPAC3-chloropentyl 2,2-dichloroacetate
SMILESCCC(Cl)CCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H11Cl3O2/c1-2-5(8)3-4-12-7(11)6(9)10/h5-6H,2-4H2,1H3
InChIKeyDBQHNSLUZJVUHR-UHFFFAOYSA-N
MW233.52 g/mol
LogP2.74
Rot. Bonds5

About 3-chloropentyl 2,2-dichloroacetate

3-chloropentyl 2,2-dichloroacetate (PubChem CID 13030353) has the molecular formula C7H11Cl3O2 and a molecular weight of 233.52 g/mol. Its IUPAC name is 3-chloropentyl 2,2-dichloroacetate.

Molecular Properties

Compound Name3-chloropentyl 2,2-dichloroacetate
PubChem CID13030353
Molecular FormulaC7H11Cl3O2
Molecular Weight233.52 g/mol
Exact Mass231.98
IUPAC Name3-chloropentyl 2,2-dichloroacetate
SMILESCCC(Cl)CCOC(=O)C(Cl)Cl
InChIInChI=1S/C7H11Cl3O2/c1-2-5(8)3-4-12-7(11)6(9)10/h5-6H,2-4H2,1H3
InChIKeyDBQHNSLUZJVUHR-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.52
LogP ≤ 52.74
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

5-chloroheptyl acetate
CID 527863
diethyl 2-(3-chloropentyl)propanedioate
CID 139991355
1-chloropropyl 2,2-dichloroacetate
CID 13030332
cyclobutane;2-(2-ethylbutanoyloxy)ethyl 2-ethylbutanoate
CID 67882707
7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate
CID 146451348
3-chlorohexyl prop-2-enoate
CID 150301446
methyl 5-chloroheptanoate
CID 12772132
chloromethyl 3-chloropentanoate
CID 525204
8-chlorooctyl 2,2-dichloroacetate
CID 13031329
3-methylpentyl 2-methylbutanoate
CID 3019319
3-methylbutyl 2-hydroxybutanoate
CID 14923813
propyl (2S)-2-chloropropanoate
CID 40565872

Frequently Asked Questions

What is the IUPAC name of 3-chloropentyl 2,2-dichloroacetate?
The IUPAC name of 3-chloropentyl 2,2-dichloroacetate (CID 13030353) is 3-chloropentyl 2,2-dichloroacetate.
What is the SMILES notation for 3-chloropentyl 2,2-dichloroacetate?
The canonical SMILES for 3-chloropentyl 2,2-dichloroacetate is CCC(Cl)CCOC(=O)C(Cl)Cl.
What is the InChIKey of 3-chloropentyl 2,2-dichloroacetate?
The InChIKey is DBQHNSLUZJVUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3O2/c1-2-5(8)3-4-12-7(11)6(9)10/h5-6H,2-4H2,1H3.
What are the key properties of 3-chloropentyl 2,2-dichloroacetate?
3-chloropentyl 2,2-dichloroacetate has a molecular weight of 233.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropentyl 2,2-dichloroacetate is sourced from PubChem (CID 13030353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).