4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid

C12H16O3 — CID 169285899

IUPAC4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
SMILESCc1cc(C(C)(C)O)cc(C)c1C(=O)O
InChIInChI=1S/C12H16O3/c1-7-5-9(12(3,4)15)6-8(2)10(7)11(13)14/h5-6,15H,1-4H3,(H,13,14)
InChIKeyNQMFBVYPXPGIPL-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.23
Rot. Bonds2

About 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid

4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid (PubChem CID 169285899) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
PubChem CID169285899
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
SMILESCc1cc(C(C)(C)O)cc(C)c1C(=O)O
InChIInChI=1S/C12H16O3/c1-7-5-9(12(3,4)15)6-8(2)10(7)11(13)14/h5-6,15H,1-4H3,(H,13,14)
InChIKeyNQMFBVYPXPGIPL-UHFFFAOYSA-N
XLogP2.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
CID 129167026
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
2-[3-(2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-ol
CID 59095256
4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
CID 174863605
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone
CID 59095336
4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
CID 19980713
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 67743225

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid (CID 169285899) is 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid is Cc1cc(C(C)(C)O)cc(C)c1C(=O)O.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid?
The InChIKey is NQMFBVYPXPGIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-5-9(12(3,4)15)6-8(2)10(7)11(13)14/h5-6,15H,1-4H3,(H,13,14).
What are the key properties of 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid?
4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 169285899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).