2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate

C16H19Cl3O2 — CID 141304099

IUPAC2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate
SMILESCCC1CCC(CCOC(=O)c2cc(Cl)cc(Cl)c2Cl)C1
InChIInChI=1S/C16H19Cl3O2/c1-2-10-3-4-11(7-10)5-6-21-16(20)13-8-12(17)9-14(18)15(13)19/h8-11H,2-7H2,1H3
InChIKeyRQLKCFLRLJKGGV-UHFFFAOYSA-N
MW349.69 g/mol
LogP6.02
Rot. Bonds5

About 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate

2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate (PubChem CID 141304099) has the molecular formula C16H19Cl3O2 and a molecular weight of 349.69 g/mol. Its IUPAC name is 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Name2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate
PubChem CID141304099
Molecular FormulaC16H19Cl3O2
Molecular Weight349.69 g/mol
Exact Mass348.05
IUPAC Name2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate
SMILESCCC1CCC(CCOC(=O)c2cc(Cl)cc(Cl)c2Cl)C1
InChIInChI=1S/C16H19Cl3O2/c1-2-10-3-4-11(7-10)5-6-21-16(20)13-8-12(17)9-14(18)15(13)19/h8-11H,2-7H2,1H3
InChIKeyRQLKCFLRLJKGGV-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.69
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylcyclobutyl)ethyl 2,3,5-trichlorobenzoate
CID 141304142
2-(2-propylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304174
2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304170
propyl 2,3,5-trichlorobenzoate
CID 22448170
3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
CID 141304096
3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
CID 141304125
2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate
CID 141304097
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 106207164
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2,3-dichloro-5-methoxybenzoate
CID 171006431
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate?
The IUPAC name of 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate (CID 141304099) is 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate.
What is the SMILES notation for 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate?
The canonical SMILES for 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate is CCC1CCC(CCOC(=O)c2cc(Cl)cc(Cl)c2Cl)C1.
What is the InChIKey of 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate?
The InChIKey is RQLKCFLRLJKGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O2/c1-2-10-3-4-11(7-10)5-6-21-16(20)13-8-12(17)9-14(18)15(13)19/h8-11H,2-7H2,1H3.
What are the key properties of 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate?
2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate has a molecular weight of 349.69 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate is sourced from PubChem (CID 141304099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).