2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid

C14H20O3 — CID 62396265

IUPAC2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCc1cccc(C(O)C(C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H20O3/c1-8(2)12(14(16)17)13(15)11-7-5-6-9(3)10(11)4/h5-8,12-13,15H,1-4H3,(H,16,17)
InChIKeySTIDWBIWNPHPCM-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.69
Rot. Bonds4

About 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid

2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid (PubChem CID 62396265) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
PubChem CID62396265
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCc1cccc(C(O)C(C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H20O3/c1-8(2)12(14(16)17)13(15)11-7-5-6-9(3)10(11)4/h5-8,12-13,15H,1-4H3,(H,16,17)
InChIKeySTIDWBIWNPHPCM-UHFFFAOYSA-N
XLogP2.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
1-(2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 22486887
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
1-(2,3-dimethylphenyl)-2-methylbutan-1-ol
CID 63719064
1-(2,3-dimethylphenyl)-2-methoxypropan-1-ol
CID 79616060
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
CID 177150078
(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione
CID 54403518
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid
CID 116959806
3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397670

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid (CID 62396265) is 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid is Cc1cccc(C(O)C(C(=O)O)C(C)C)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The InChIKey is STIDWBIWNPHPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)12(14(16)17)13(15)11-7-5-6-9(3)10(11)4/h5-8,12-13,15H,1-4H3,(H,16,17).
What are the key properties of 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid is sourced from PubChem (CID 62396265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).