ethyl 2,6-dimethylbenzoate

C11H14O2 — CID 520807

IUPACethyl 2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cccc1C
InChIInChI=1S/C11H14O2/c1-4-13-11(12)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3
InChIKeyNBBSIMLSNFENNF-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.48
Rot. Bonds2

About ethyl 2,6-dimethylbenzoate

ethyl 2,6-dimethylbenzoate (PubChem CID 520807) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is ethyl 2,6-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 2,6-dimethylbenzoate
PubChem CID520807
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Nameethyl 2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cccc1C
InChIInChI=1S/C11H14O2/c1-4-13-11(12)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3
InChIKeyNBBSIMLSNFENNF-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
CID 142470082
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-6-methylbenzoate
CID 10706801
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethylbenzoate?
The IUPAC name of ethyl 2,6-dimethylbenzoate (CID 520807) is ethyl 2,6-dimethylbenzoate.
What is the SMILES notation for ethyl 2,6-dimethylbenzoate?
The canonical SMILES for ethyl 2,6-dimethylbenzoate is CCOC(=O)c1c(C)cccc1C.
What is the InChIKey of ethyl 2,6-dimethylbenzoate?
The InChIKey is NBBSIMLSNFENNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-4-13-11(12)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2,6-dimethylbenzoate?
ethyl 2,6-dimethylbenzoate has a molecular weight of 178.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethylbenzoate is sourced from PubChem (CID 520807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).