methyl 2,6-dimethylbenzoate

C10H12O2 — CID 519028

IUPACmethyl 2,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cccc1C
InChIInChI=1S/C10H12O2/c1-7-5-4-6-8(2)9(7)10(11)12-3/h4-6H,1-3H3
InChIKeyXJMULMWDHLJUKP-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.09
Rot. Bonds1

About methyl 2,6-dimethylbenzoate

methyl 2,6-dimethylbenzoate (PubChem CID 519028) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 2,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2,6-dimethylbenzoate
PubChem CID519028
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl 2,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cccc1C
InChIInChI=1S/C10H12O2/c1-7-5-4-6-8(2)9(7)10(11)12-3/h4-6H,1-3H3
InChIKeyXJMULMWDHLJUKP-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethylbenzoate?
The IUPAC name of methyl 2,6-dimethylbenzoate (CID 519028) is methyl 2,6-dimethylbenzoate.
What is the SMILES notation for methyl 2,6-dimethylbenzoate?
The canonical SMILES for methyl 2,6-dimethylbenzoate is COC(=O)c1c(C)cccc1C.
What is the InChIKey of methyl 2,6-dimethylbenzoate?
The InChIKey is XJMULMWDHLJUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7-5-4-6-8(2)9(7)10(11)12-3/h4-6H,1-3H3.
What are the key properties of methyl 2,6-dimethylbenzoate?
methyl 2,6-dimethylbenzoate has a molecular weight of 164.20 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethylbenzoate is sourced from PubChem (CID 519028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).