2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid

C13H17ClO4 — CID 104818478

IUPAC2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCOc1cccc(Cl)c1C(O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H17ClO4/c1-7(2)10(13(16)17)12(15)11-8(14)5-4-6-9(11)18-3/h4-7,10,12,15H,1-3H3,(H,16,17)
InChIKeyPDVOYZQWMHKNQW-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.74
Rot. Bonds5

About 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid

2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid (PubChem CID 104818478) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
PubChem CID104818478
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCOc1cccc(Cl)c1C(O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H17ClO4/c1-7(2)10(13(16)17)12(15)11-8(14)5-4-6-9(11)18-3/h4-7,10,12,15H,1-3H3,(H,16,17)
InChIKeyPDVOYZQWMHKNQW-UHFFFAOYSA-N
XLogP2.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 104817908
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
2-(2-chloro-6-methoxyphenyl)-2-(methylamino)acetic acid
CID 104816514
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
(1S)-1-(2-chloro-6-methoxyphenyl)-2-methylpropan-1-amine
CID 130848215
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 103440294
2-(3-chloroanilino)-2-(2-chloro-6-methoxyphenyl)acetic acid
CID 104816535
2-(2-chloro-6-methoxyphenyl)-2-(4-fluoroanilino)acetic acid
CID 104816536
2-(2-chloro-6-methoxyphenyl)-2-(2-methoxyethylamino)acetic acid
CID 104816578

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid (CID 104818478) is 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid is COc1cccc(Cl)c1C(O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The InChIKey is PDVOYZQWMHKNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-7(2)10(13(16)17)12(15)11-8(14)5-4-6-9(11)18-3/h4-7,10,12,15H,1-3H3,(H,16,17).
What are the key properties of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid?
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid is sourced from PubChem (CID 104818478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).