tert-butyl 3-chloro-2,6-dimethylbenzoate

C13H17ClO2 — CID 170757058

IUPACtert-butyl 3-chloro-2,6-dimethylbenzoate
SMILESCc1ccc(Cl)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17ClO2/c1-8-6-7-10(14)9(2)11(8)12(15)16-13(3,4)5/h6-7H,1-5H3
InChIKeyAVRNOOPNFBWPKJ-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl 3-chloro-2,6-dimethylbenzoate

tert-butyl 3-chloro-2,6-dimethylbenzoate (PubChem CID 170757058) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is tert-butyl 3-chloro-2,6-dimethylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2,6-dimethylbenzoate
PubChem CID170757058
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Nametert-butyl 3-chloro-2,6-dimethylbenzoate
SMILESCc1ccc(Cl)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17ClO2/c1-8-6-7-10(14)9(2)11(8)12(15)16-13(3,4)5/h6-7H,1-5H3
InChIKeyAVRNOOPNFBWPKJ-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157
tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate
CID 65397126
tert-butyl 2-chloro-5-ethyl-3-methylpyridine-4-carboxylate
CID 163526050
tert-butyl 6-azido-2,3-dimethylbenzoate
CID 129132973
tert-butyl 2-bromo-4-chloropyridine-3-carboxylate
CID 166524653
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
CID 146627364
tert-butyl 2-(3-chloro-2-methylanilino)acetate
CID 60679121
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2,6-dimethylbenzoate?
The IUPAC name of tert-butyl 3-chloro-2,6-dimethylbenzoate (CID 170757058) is tert-butyl 3-chloro-2,6-dimethylbenzoate.
What is the SMILES notation for tert-butyl 3-chloro-2,6-dimethylbenzoate?
The canonical SMILES for tert-butyl 3-chloro-2,6-dimethylbenzoate is Cc1ccc(Cl)c(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-chloro-2,6-dimethylbenzoate?
The InChIKey is AVRNOOPNFBWPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-8-6-7-10(14)9(2)11(8)12(15)16-13(3,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 3-chloro-2,6-dimethylbenzoate?
tert-butyl 3-chloro-2,6-dimethylbenzoate has a molecular weight of 240.73 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2,6-dimethylbenzoate is sourced from PubChem (CID 170757058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).