3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate

C16H19Cl3O2 — CID 141304125

IUPAC3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
SMILESCCC1(C(C)CCOC(=O)c2cc(Cl)cc(Cl)c2Cl)CC1
InChIInChI=1S/C16H19Cl3O2/c1-3-16(5-6-16)10(2)4-7-21-15(20)12-8-11(17)9-13(18)14(12)19/h8-10H,3-7H2,1-2H3
InChIKeyRGWUZFRCSMEPPG-UHFFFAOYSA-N
MW349.69 g/mol
LogP6.02
Rot. Bonds6

About 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate

3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate (PubChem CID 141304125) has the molecular formula C16H19Cl3O2 and a molecular weight of 349.69 g/mol. Its IUPAC name is 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Name3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
PubChem CID141304125
Molecular FormulaC16H19Cl3O2
Molecular Weight349.69 g/mol
Exact Mass348.05
IUPAC Name3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
SMILESCCC1(C(C)CCOC(=O)c2cc(Cl)cc(Cl)c2Cl)CC1
InChIInChI=1S/C16H19Cl3O2/c1-3-16(5-6-16)10(2)4-7-21-15(20)12-8-11(17)9-13(18)14(12)19/h8-10H,3-7H2,1-2H3
InChIKeyRGWUZFRCSMEPPG-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate?
The IUPAC name of 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate (CID 141304125) is 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate.
What is the SMILES notation for 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate?
The canonical SMILES for 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate is CCC1(C(C)CCOC(=O)c2cc(Cl)cc(Cl)c2Cl)CC1.
What is the InChIKey of 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate?
The InChIKey is RGWUZFRCSMEPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O2/c1-3-16(5-6-16)10(2)4-7-21-15(20)12-8-11(17)9-13(18)14(12)19/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate?
3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate has a molecular weight of 349.69 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate is sourced from PubChem (CID 141304125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).