2-(3,4-dimethoxy-5-methylphenyl)propanoic acid

C12H16O4 — CID 117321873

IUPAC2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)cc(C)c1OC
InChIInChI=1S/C12H16O4/c1-7-5-9(8(2)12(13)14)6-10(15-3)11(7)16-4/h5-6,8H,1-4H3,(H,13,14)
InChIKeyXDOMUHBHNDXLLL-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.20
Rot. Bonds4

About 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid

2-(3,4-dimethoxy-5-methylphenyl)propanoic acid (PubChem CID 117321873) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
PubChem CID117321873
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)cc(C)c1OC
InChIInChI=1S/C12H16O4/c1-7-5-9(8(2)12(13)14)6-10(15-3)11(7)16-4/h5-6,8H,1-4H3,(H,13,14)
InChIKeyXDOMUHBHNDXLLL-UHFFFAOYSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid
CID 117341851
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117400482
2-(2-chloro-3,6-dimethoxy-4-methylphenyl)propanoic acid
CID 117400574
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
2-(3,4-dimethoxy-5-methylphenyl)propan-1-amine
CID 117299386
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
CID 154304830
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid?
The IUPAC name of 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid (CID 117321873) is 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid is COc1cc(C(C)C(=O)O)cc(C)c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid?
The InChIKey is XDOMUHBHNDXLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-9(8(2)12(13)14)6-10(15-3)11(7)16-4/h5-6,8H,1-4H3,(H,13,14).
What are the key properties of 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid?
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 117321873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).