2,6-dimethyl-4-(2-methylpropoxy)benzoic acid

C13H18O3 — CID 59820032

IUPAC2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
SMILESCc1cc(OCC(C)C)cc(C)c1C(=O)O
InChIInChI=1S/C13H18O3/c1-8(2)7-16-11-5-9(3)12(13(14)15)10(4)6-11/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyOFBGGHSJYNLXER-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds4

About 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid

2,6-dimethyl-4-(2-methylpropoxy)benzoic acid (PubChem CID 59820032) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
PubChem CID59820032
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
SMILESCc1cc(OCC(C)C)cc(C)c1C(=O)O
InChIInChI=1S/C13H18O3/c1-8(2)7-16-11-5-9(3)12(13(14)15)10(4)6-11/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyOFBGGHSJYNLXER-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
1-[2-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 20716286
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510
[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
CID 70016390
CID 70016390
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82264546
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid?
The IUPAC name of 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid (CID 59820032) is 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid is Cc1cc(OCC(C)C)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid?
The InChIKey is OFBGGHSJYNLXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)7-16-11-5-9(3)12(13(14)15)10(4)6-11/h5-6,8H,7H2,1-4H3,(H,14,15).
What are the key properties of 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid?
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 59820032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).