3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid

C12H16O3 — CID 20647414

IUPAC3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid
SMILESCc1cc(C(C)C(C)C(=O)O)ccc1O
InChIInChI=1S/C12H16O3/c1-7-6-10(4-5-11(7)13)8(2)9(3)12(14)15/h4-6,8-9,13H,1-3H3,(H,14,15)
InChIKeyUXDPIBFZZBYPSU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.52
Rot. Bonds3

About 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid

3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid (PubChem CID 20647414) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid
PubChem CID20647414
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid
SMILESCc1cc(C(C)C(C)C(=O)O)ccc1O
InChIInChI=1S/C12H16O3/c1-7-6-10(4-5-11(7)13)8(2)9(3)12(14)15/h4-6,8-9,13H,1-3H3,(H,14,15)
InChIKeyUXDPIBFZZBYPSU-UHFFFAOYSA-N
XLogP2.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dimethylphenyl)-2-methylbutanoic acid
CID 79729840
2,2-bis(4-hydroxy-3-methylphenyl)acetic acid
CID 19899945
(2R)-2-amino-2-(4-hydroxy-3-methylphenyl)acetic acid
CID 130654274
4-[4-amino-3-(aminomethyl)butan-2-yl]-2-methylphenol
CID 83922958
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
1-amino-1-(4-hydroxy-3-methylphenyl)propan-2-one
CID 55295295
2-methyl-3-phenylbutanoic acid
CID 29759
4-(1-methoxyethyl)-2-methylphenol
CID 142839591
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
4-[bis(4-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 118667410
4-[[4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]-2-methylphenol
CID 68635784

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid?
The IUPAC name of 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid (CID 20647414) is 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid is Cc1cc(C(C)C(C)C(=O)O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid?
The InChIKey is UXDPIBFZZBYPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-6-10(4-5-11(7)13)8(2)9(3)12(14)15/h4-6,8-9,13H,1-3H3,(H,14,15).
What are the key properties of 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid?
3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 20647414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).