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

C15H17Cl3O2 — CID 141304096

IUPAC3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
SMILESCC1CCC1CCCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C15H17Cl3O2/c1-9-4-5-10(9)3-2-6-20-15(19)12-7-11(16)8-13(17)14(12)18/h7-10H,2-6H2,1H3
InChIKeyMJIJZLZCZPAHEL-UHFFFAOYSA-N
MW335.66 g/mol
LogP5.63
Rot. Bonds5

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

3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate (PubChem CID 141304096) has the molecular formula C15H17Cl3O2 and a molecular weight of 335.66 g/mol. Its IUPAC name is 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Name3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
PubChem CID141304096
Molecular FormulaC15H17Cl3O2
Molecular Weight335.66 g/mol
Exact Mass334.03
IUPAC Name3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
SMILESCC1CCC1CCCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C15H17Cl3O2/c1-9-4-5-10(9)3-2-6-20-15(19)12-7-11(16)8-13(17)14(12)18/h7-10H,2-6H2,1H3
InChIKeyMJIJZLZCZPAHEL-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.66
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304170
2-(2-ethylcyclobutyl)ethyl 2,3,5-trichlorobenzoate
CID 141304142
2-(2-propylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304174
propyl 2,3,5-trichlorobenzoate
CID 22448170
2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate
CID 141304099
2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate
CID 141304097
3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
CID 141304125
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620409
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
hexadecyl 2,5-dichlorobenzoate
CID 100931505
bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
CID 87273456

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate?
The IUPAC name of 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate (CID 141304096) is 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate.
What is the SMILES notation for 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate?
The canonical SMILES for 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate is CC1CCC1CCCOC(=O)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate?
The InChIKey is MJIJZLZCZPAHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3O2/c1-9-4-5-10(9)3-2-6-20-15(19)12-7-11(16)8-13(17)14(12)18/h7-10H,2-6H2,1H3.
What are the key properties of 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate?
3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate has a molecular weight of 335.66 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate is sourced from PubChem (CID 141304096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).