2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid

C11H12O5 — CID 170895438

IUPAC2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
SMILESCc1cccc(CC(C(=O)O)C(=O)O)c1O
InChIInChI=1S/C11H12O5/c1-6-3-2-4-7(9(6)12)5-8(10(13)14)11(15)16/h2-4,8,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyLXJOLIFBMWIRBG-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.03
Rot. Bonds4

About 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid

2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid (PubChem CID 170895438) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
PubChem CID170895438
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
SMILESCc1cccc(CC(C(=O)O)C(=O)O)c1O
InChIInChI=1S/C11H12O5/c1-6-3-2-4-7(9(6)12)5-8(10(13)14)11(15)16/h2-4,8,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyLXJOLIFBMWIRBG-UHFFFAOYSA-N
XLogP1.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-methyl-6-[2-(methylamino)propyl]phenol
CID 14265623
ethyl 3-(2-hydroxy-3-methylphenyl)-2-methoxypropanoate
CID 69424943
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179
2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol
CID 134811707
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid
CID 157338398
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
(2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]-N-methylpropanamide
CID 103923547

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid (CID 170895438) is 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid is Cc1cccc(CC(C(=O)O)C(=O)O)c1O.
What is the InChIKey of 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid?
The InChIKey is LXJOLIFBMWIRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-6-3-2-4-7(9(6)12)5-8(10(13)14)11(15)16/h2-4,8,12H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid?
2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid has a molecular weight of 224.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 170895438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).