2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate

C16H19Cl3O2 — CID 141304097

IUPAC2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate
SMILESCCCC1CC1C(C)COC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C16H19Cl3O2/c1-3-4-10-5-12(10)9(2)8-21-16(20)13-6-11(17)7-14(18)15(13)19/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyDLULWVTWXWSMRT-UHFFFAOYSA-N
MW349.69 g/mol
LogP5.88
Rot. Bonds6

About 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate

2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate (PubChem CID 141304097) has the molecular formula C16H19Cl3O2 and a molecular weight of 349.69 g/mol. Its IUPAC name is 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Name2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate
PubChem CID141304097
Molecular FormulaC16H19Cl3O2
Molecular Weight349.69 g/mol
Exact Mass348.05
IUPAC Name2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate
SMILESCCCC1CC1C(C)COC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C16H19Cl3O2/c1-3-4-10-5-12(10)9(2)8-21-16(20)13-6-11(17)7-14(18)15(13)19/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyDLULWVTWXWSMRT-UHFFFAOYSA-N
XLogP5.88
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 ≤ 55.88
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

bis[3,4,6-trichloro-2-[2-(2-propylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87273130
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
2-(2-ethylcyclobutyl)ethyl 2,3,5-trichlorobenzoate
CID 141304142
2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate
CID 141304099
3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
CID 141304096
3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
CID 141304125
bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87272895
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate?
The IUPAC name of 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate (CID 141304097) is 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate.
What is the SMILES notation for 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate?
The canonical SMILES for 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate is CCCC1CC1C(C)COC(=O)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate?
The InChIKey is DLULWVTWXWSMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O2/c1-3-4-10-5-12(10)9(2)8-21-16(20)13-6-11(17)7-14(18)15(13)19/h6-7,9-10,12H,3-5,8H2,1-2H3.
What are the key properties of 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate?
2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate has a molecular weight of 349.69 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate is sourced from PubChem (CID 141304097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).