2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid

C13H18O3 — CID 62396840

IUPAC2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
SMILESCc1ccccc1C(O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H18O3/c1-8(2)11(13(15)16)12(14)10-7-5-4-6-9(10)3/h4-8,11-12,14H,1-3H3,(H,15,16)
InChIKeyBHSUGWKPRWKGQP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.39
Rot. Bonds4

About 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid

2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid (PubChem CID 62396840) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
PubChem CID62396840
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
SMILESCc1ccccc1C(O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H18O3/c1-8(2)11(13(15)16)12(14)10-7-5-4-6-9(10)3/h4-8,11-12,14H,1-3H3,(H,15,16)
InChIKeyBHSUGWKPRWKGQP-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid
CID 116959806
2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
CID 62396839
acetic acid;(2-methylphenyl)methanediol
CID 71361235
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325
(2S,3S)-2-amino-3-(2-methylphenyl)butanoic acid
CID 14598183
(2S,3R)-3-amino-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 124510338
1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
CID 59036554
2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752
2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 55245574
2-hydroxy-3-(2-methylphenyl)-3-phenylpropanoic acid
CID 79472078

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid (CID 62396840) is 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid is Cc1ccccc1C(O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is BHSUGWKPRWKGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)11(13(15)16)12(14)10-7-5-4-6-9(10)3/h4-8,11-12,14H,1-3H3,(H,15,16).
What are the key properties of 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid?
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 62396840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).