2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid

C13H18O3 — CID 169488668

IUPAC2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid
SMILESCCC(Cc1cccc(C)c1OC)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-10(13(14)15)8-11-7-5-6-9(2)12(11)16-3/h5-7,10H,4,8H2,1-3H3,(H,14,15)
InChIKeyRMJOQIAJHUSPBP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.66
Rot. Bonds5

About 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid

2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid (PubChem CID 169488668) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid
PubChem CID169488668
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid
SMILESCCC(Cc1cccc(C)c1OC)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-10(13(14)15)8-11-7-5-6-9(2)12(11)16-3/h5-7,10H,4,8H2,1-3H3,(H,14,15)
InChIKeyRMJOQIAJHUSPBP-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
2-methoxy-1-methyl-3-(2-methylpropyl)benzene
CID 14665596
(2-methoxy-3-methylphenyl)methyl hydrogen carbonate
CID 66777091
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
1-(2-methoxy-3-methylphenyl)propan-2-amine
CID 3029797
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 154057350
ethyl 2-(aminomethyl)-3-(2,3-dimethoxyphenyl)propanoate
CID 43148320
4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid
CID 159297724
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid?
The IUPAC name of 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid (CID 169488668) is 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid is CCC(Cc1cccc(C)c1OC)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid?
The InChIKey is RMJOQIAJHUSPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10(13(14)15)8-11-7-5-6-9(2)12(11)16-3/h5-7,10H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid?
2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 169488668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).