2,2,2-trichloroethyl 6-chlorohexanoate

C8H12Cl4O2 — CID 91714720

IUPAC2,2,2-trichloroethyl 6-chlorohexanoate
SMILESO=C(CCCCCCl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2/c9-5-3-1-2-4-7(13)14-6-8(10,11)12/h1-6H2
InChIKeyWGUSAKVTHUUQQW-UHFFFAOYSA-N
MW281.99 g/mol
LogP3.70
Rot. Bonds6

About 2,2,2-trichloroethyl 6-chlorohexanoate

2,2,2-trichloroethyl 6-chlorohexanoate (PubChem CID 91714720) has the molecular formula C8H12Cl4O2 and a molecular weight of 281.99 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 6-chlorohexanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 6-chlorohexanoate
PubChem CID91714720
Molecular FormulaC8H12Cl4O2
Molecular Weight281.99 g/mol
Exact Mass279.96
IUPAC Name2,2,2-trichloroethyl 6-chlorohexanoate
SMILESO=C(CCCCCCl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2/c9-5-3-1-2-4-7(13)14-6-8(10,11)12/h1-6H2
InChIKeyWGUSAKVTHUUQQW-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.99
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 6-chlorohexanoate with MolForge

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

Launch Full Analysis

Related Compounds

2,2,2-trichloroethyl 6-formyloxyhexanoate
CID 10946245
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
bis(4-chlorobutyl) hexanedioate
CID 21195037
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
methyl 7-chloroheptanoate
CID 529989
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
2,2,2-trichloroethyl 7-bromohept-5-enoate
CID 154199616
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 6-chlorohexanoate?
The IUPAC name of 2,2,2-trichloroethyl 6-chlorohexanoate (CID 91714720) is 2,2,2-trichloroethyl 6-chlorohexanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 6-chlorohexanoate?
The canonical SMILES for 2,2,2-trichloroethyl 6-chlorohexanoate is O=C(CCCCCCl)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 6-chlorohexanoate?
The InChIKey is WGUSAKVTHUUQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl4O2/c9-5-3-1-2-4-7(13)14-6-8(10,11)12/h1-6H2.
What are the key properties of 2,2,2-trichloroethyl 6-chlorohexanoate?
2,2,2-trichloroethyl 6-chlorohexanoate has a molecular weight of 281.99 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 6-chlorohexanoate is sourced from PubChem (CID 91714720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).