2-butan-2-yl-4-methoxy-6-methylbenzoic acid

C13H18O3 — CID 129157723

IUPAC2-butan-2-yl-4-methoxy-6-methylbenzoic acid
SMILESCCC(C)c1cc(OC)cc(C)c1C(=O)O
InChIInChI=1S/C13H18O3/c1-5-8(2)11-7-10(16-4)6-9(3)12(11)13(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyJTQNUGLUZJYBHH-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.22
Rot. Bonds4

About 2-butan-2-yl-4-methoxy-6-methylbenzoic acid

2-butan-2-yl-4-methoxy-6-methylbenzoic acid (PubChem CID 129157723) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-butan-2-yl-4-methoxy-6-methylbenzoic acid.

Molecular Properties

Compound Name2-butan-2-yl-4-methoxy-6-methylbenzoic acid
PubChem CID129157723
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-butan-2-yl-4-methoxy-6-methylbenzoic acid
SMILESCCC(C)c1cc(OC)cc(C)c1C(=O)O
InChIInChI=1S/C13H18O3/c1-5-8(2)11-7-10(16-4)6-9(3)12(11)13(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyJTQNUGLUZJYBHH-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-5-methoxy-2-methylphenol
CID 130033811
5-methoxy-2-methoxycarbonyl-3-methylbenzoic acid
CID 14207577
2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one
CID 82048974
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144
2-amino-1-(4-methoxy-2,6-dimethylphenyl)ethanone
CID 82048603
2-hydroxy-2-(5-methoxy-2,3-dimethylphenyl)acetic acid
CID 119014767
(E)-N-(2-butan-2-ylphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552099
3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid
CID 82350952
5-methoxy-3-methyl-2-sulfanylbenzoic acid
CID 91874590
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362
1-(4-methoxy-2,6-dimethylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82053009

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-methoxy-6-methylbenzoic acid?
The IUPAC name of 2-butan-2-yl-4-methoxy-6-methylbenzoic acid (CID 129157723) is 2-butan-2-yl-4-methoxy-6-methylbenzoic acid.
What is the SMILES notation for 2-butan-2-yl-4-methoxy-6-methylbenzoic acid?
The canonical SMILES for 2-butan-2-yl-4-methoxy-6-methylbenzoic acid is CCC(C)c1cc(OC)cc(C)c1C(=O)O.
What is the InChIKey of 2-butan-2-yl-4-methoxy-6-methylbenzoic acid?
The InChIKey is JTQNUGLUZJYBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-8(2)11-7-10(16-4)6-9(3)12(11)13(14)15/h6-8H,5H2,1-4H3,(H,14,15).
What are the key properties of 2-butan-2-yl-4-methoxy-6-methylbenzoic acid?
2-butan-2-yl-4-methoxy-6-methylbenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-methoxy-6-methylbenzoic acid is sourced from PubChem (CID 129157723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).