3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid

C18H18O5 — CID 67856313

IUPAC3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(C)c1Oc1c(C)cccc1C
InChIInChI=1S/C18H18O5/c1-10-6-5-7-11(2)15(10)23-16-12(3)13(17(19)20)8-9-14(16)18(21)22-4/h5-9H,1-4H3,(H,19,20)
InChIKeyCHVXHRRDACWYLM-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.89
Rot. Bonds4

About 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid

3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid (PubChem CID 67856313) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid
PubChem CID67856313
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(C)c1Oc1c(C)cccc1C
InChIInChI=1S/C18H18O5/c1-10-6-5-7-11(2)15(10)23-16-12(3)13(17(19)20)8-9-14(16)18(21)22-4/h5-9H,1-4H3,(H,19,20)
InChIKeyCHVXHRRDACWYLM-UHFFFAOYSA-N
XLogP3.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
2,3-dimethylterephthalic acid
CID 158313107
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
ethane;methane;methyl 2-methylbenzoate
CID 168902289

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid?
The IUPAC name of 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid (CID 67856313) is 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid?
The canonical SMILES for 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid is COC(=O)c1ccc(C(=O)O)c(C)c1Oc1c(C)cccc1C.
What is the InChIKey of 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid?
The InChIKey is CHVXHRRDACWYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-10-6-5-7-11(2)15(10)23-16-12(3)13(17(19)20)8-9-14(16)18(21)22-4/h5-9H,1-4H3,(H,19,20).
What are the key properties of 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid?
3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid is sourced from PubChem (CID 67856313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).