3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid

C13H18O5 — CID 21129933

IUPAC3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid
SMILESCOc1c(CC(C)(O)CO)cc(C)cc1C(=O)O
InChIInChI=1S/C13H18O5/c1-8-4-9(6-13(2,17)7-14)11(18-3)10(5-8)12(15)16/h4-5,14,17H,6-7H2,1-3H3,(H,15,16)
InChIKeyVFSCCCVSHLNEDF-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.99
Rot. Bonds5

About 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid

3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid (PubChem CID 21129933) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid
PubChem CID21129933
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid
SMILESCOc1c(CC(C)(O)CO)cc(C)cc1C(=O)O
InChIInChI=1S/C13H18O5/c1-8-4-9(6-13(2,17)7-14)11(18-3)10(5-8)12(15)16/h4-5,14,17H,6-7H2,1-3H3,(H,15,16)
InChIKeyVFSCCCVSHLNEDF-UHFFFAOYSA-N
XLogP0.99
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
methyl 3-ethyl-2-methoxy-5-methylbenzoate
CID 20687255
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate
CID 159918890
1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate
CID 144875458
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
CID 117321870
2-(2,2-dimethylpropyl)-4-methylbenzoic acid
CID 71272383
3-methoxy-5-methylphthalic acid
CID 12908895

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid?
The IUPAC name of 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid (CID 21129933) is 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid is COc1c(CC(C)(O)CO)cc(C)cc1C(=O)O.
What is the InChIKey of 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid?
The InChIKey is VFSCCCVSHLNEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8-4-9(6-13(2,17)7-14)11(18-3)10(5-8)12(15)16/h4-5,14,17H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid?
3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid has a molecular weight of 254.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxy-2-methylpropyl)-2-methoxy-5-methylbenzoic acid is sourced from PubChem (CID 21129933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).