4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid

C12H16O3 — CID 11820369

IUPAC4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
SMILESCC(C)(C)C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-12(2,3)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,10,13H,1-3H3,(H,14,15)
InChIKeyWVWUIXUDPBZIMS-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.46
Rot. Bonds2

About 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid

4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid (PubChem CID 11820369) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid.

Molecular Properties

Compound Name4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
PubChem CID11820369
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
SMILESCC(C)(C)C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-12(2,3)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,10,13H,1-3H3,(H,14,15)
InChIKeyWVWUIXUDPBZIMS-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
ethane-1,1-diol;terephthalic acid
CID 68971815
4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid
CID 115044638
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
(1S)-1-(4-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 58172166
cobalt;nickel;terephthalic acid
CID 175016500
terephthalic acid
CID 160582437
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
acetic acid;terephthalic acid
CID 158530154
1-[4-(hydroxymethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 21425202

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid?
The IUPAC name of 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid (CID 11820369) is 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid.
What is the SMILES notation for 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid?
The canonical SMILES for 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid is CC(C)(C)C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid?
The InChIKey is WVWUIXUDPBZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,3)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,10,13H,1-3H3,(H,14,15).
What are the key properties of 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid?
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid is sourced from PubChem (CID 11820369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).