2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid

C13H18O4 — CID 116810992

IUPAC2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cccc(OC)c1C(C(=O)O)C(C)C
InChIInChI=1S/C13H18O4/c1-8(2)11(13(14)15)12-9(16-3)6-5-7-10(12)17-4/h5-8,11H,1-4H3,(H,14,15)
InChIKeyACFKZKVXMZPFGZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.53
Rot. Bonds5

About 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid

2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid (PubChem CID 116810992) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
PubChem CID116810992
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cccc(OC)c1C(C(=O)O)C(C)C
InChIInChI=1S/C13H18O4/c1-8(2)11(13(14)15)12-9(16-3)6-5-7-10(12)17-4/h5-8,11H,1-4H3,(H,14,15)
InChIKeyACFKZKVXMZPFGZ-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-carboxyethyl)-3-methoxybenzoic acid
CID 12962431
2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
CID 82666117
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 104818478
2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
CID 55098642
2-(1-chloroethyl)-1,3-dimethoxybenzene
CID 130480511
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
(2S)-2-amino-2-(2-iodo-6-methoxyphenyl)acetic acid
CID 131029267
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 104817908
2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one
CID 134619518
4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 84697441
2-(2-methoxybenzoyl)-3-methylbutanoic acid
CID 116922978

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid (CID 116810992) is 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid is COc1cccc(OC)c1C(C(=O)O)C(C)C.
What is the InChIKey of 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid?
The InChIKey is ACFKZKVXMZPFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)11(13(14)15)12-9(16-3)6-5-7-10(12)17-4/h5-8,11H,1-4H3,(H,14,15).
What are the key properties of 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid?
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 116810992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).