2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid

C13H18O3 — CID 62396252

IUPAC2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18O3/c1-4-11(13(15)16)12(14)10-6-8(2)5-9(3)7-10/h5-7,11-12,14H,4H2,1-3H3,(H,15,16)
InChIKeyYWMCCMNAFAIIIK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid

2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid (PubChem CID 62396252) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid
PubChem CID62396252
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18O3/c1-4-11(13(15)16)12(14)10-6-8(2)5-9(3)7-10/h5-7,11-12,14H,4H2,1-3H3,(H,15,16)
InChIKeyYWMCCMNAFAIIIK-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid
CID 115525393
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
1-(3,5-dimethylphenyl)-2-methylpentan-1-ol
CID 63901831
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid (CID 62396252) is 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid is CCC(C(=O)O)C(O)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid?
The InChIKey is YWMCCMNAFAIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-11(13(15)16)12(14)10-6-8(2)5-9(3)7-10/h5-7,11-12,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid?
2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid is sourced from PubChem (CID 62396252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).