methyl 3-tert-butyl-5-chlorobenzoate

C12H15ClO2 — CID 24729628

IUPACmethyl 3-tert-butyl-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(C(C)(C)C)c1
InChIInChI=1S/C12H15ClO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3
InChIKeyOSMNCWVECZHFFL-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.42
Rot. Bonds1

About methyl 3-tert-butyl-5-chlorobenzoate

methyl 3-tert-butyl-5-chlorobenzoate (PubChem CID 24729628) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is methyl 3-tert-butyl-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-5-chlorobenzoate
PubChem CID24729628
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-tert-butyl-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(C(C)(C)C)c1
InChIInChI=1S/C12H15ClO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3
InChIKeyOSMNCWVECZHFFL-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxyethyl 3-tert-butyl-5-chlorobenzoate
CID 171727915
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 3-acetyl-5-chlorobenzoate
CID 69166843
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 3-chloro-5-(2-chloropropanoyl)benzoate
CID 134648935
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
methyl 3-tert-butyl-5-(ethoxymethyl)benzoate
CID 58136853
1-tert-butyl-3,5-dichlorobenzene
CID 23557572
methyl 3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoate
CID 19611405
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
methyl 3-(3,5-dichlorophenyl)-5-hydroxybenzoate
CID 146243627

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-5-chlorobenzoate?
The IUPAC name of methyl 3-tert-butyl-5-chlorobenzoate (CID 24729628) is methyl 3-tert-butyl-5-chlorobenzoate.
What is the SMILES notation for methyl 3-tert-butyl-5-chlorobenzoate?
The canonical SMILES for methyl 3-tert-butyl-5-chlorobenzoate is COC(=O)c1cc(Cl)cc(C(C)(C)C)c1.
What is the InChIKey of methyl 3-tert-butyl-5-chlorobenzoate?
The InChIKey is OSMNCWVECZHFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3.
What are the key properties of methyl 3-tert-butyl-5-chlorobenzoate?
methyl 3-tert-butyl-5-chlorobenzoate has a molecular weight of 226.70 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-5-chlorobenzoate is sourced from PubChem (CID 24729628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).