tert-butyl 2-methoxy-6-methylbenzoate

C13H18O3 — CID 122173281

IUPACtert-butyl 2-methoxy-6-methylbenzoate
SMILESCOc1cccc(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O3/c1-9-7-6-8-10(15-5)11(9)12(14)16-13(2,3)4/h6-8H,1-5H3
InChIKeyLCOMDDUSIAHVJW-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl 2-methoxy-6-methylbenzoate

tert-butyl 2-methoxy-6-methylbenzoate (PubChem CID 122173281) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl 2-methoxy-6-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-6-methylbenzoate
PubChem CID122173281
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl 2-methoxy-6-methylbenzoate
SMILESCOc1cccc(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O3/c1-9-7-6-8-10(15-5)11(9)12(14)16-13(2,3)4/h6-8H,1-5H3
InChIKeyLCOMDDUSIAHVJW-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-methoxy-6-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
2-(2-methoxy-6-methylphenyl)propan-2-yl acetate
CID 142944193
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
(2,6-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722767
tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
CID 59218818
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
acetyl 2,6-dimethoxybenzoate
CID 57154954
(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate
CID 54297373
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
tert-butyl 3-chloro-2,6-dimethylbenzoate
CID 170757058
tert-butyl 2-ethoxy-6-hydroxybenzoate
CID 155056489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-6-methylbenzoate?
The IUPAC name of tert-butyl 2-methoxy-6-methylbenzoate (CID 122173281) is tert-butyl 2-methoxy-6-methylbenzoate.
What is the SMILES notation for tert-butyl 2-methoxy-6-methylbenzoate?
The canonical SMILES for tert-butyl 2-methoxy-6-methylbenzoate is COc1cccc(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-6-methylbenzoate?
The InChIKey is LCOMDDUSIAHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-7-6-8-10(15-5)11(9)12(14)16-13(2,3)4/h6-8H,1-5H3.
What are the key properties of tert-butyl 2-methoxy-6-methylbenzoate?
tert-butyl 2-methoxy-6-methylbenzoate has a molecular weight of 222.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-6-methylbenzoate is sourced from PubChem (CID 122173281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).