5-tert-butyl-3-hydroxy-2-methoxybenzoic acid

C12H16O4 — CID 117321870

IUPAC5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
SMILESCOc1c(O)cc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H16O4/c1-12(2,3)7-5-8(11(14)15)10(16-4)9(13)6-7/h5-6,13H,1-4H3,(H,14,15)
InChIKeyKVHQJWRYRPXBFM-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.40
Rot. Bonds2

About 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid

5-tert-butyl-3-hydroxy-2-methoxybenzoic acid (PubChem CID 117321870) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
PubChem CID117321870
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
SMILESCOc1c(O)cc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H16O4/c1-12(2,3)7-5-8(11(14)15)10(16-4)9(13)6-7/h5-6,13H,1-4H3,(H,14,15)
InChIKeyKVHQJWRYRPXBFM-UHFFFAOYSA-N
XLogP2.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-2-dimethylsilyloxybenzene-1,3-dicarboxylic acid
CID 173284211
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid
CID 154728027
5-tert-butyl-2-hydroxy-4-methoxybenzoic acid
CID 151019473
zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)
CID 67790398
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid?
The IUPAC name of 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid (CID 117321870) is 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid.
What is the SMILES notation for 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid?
The canonical SMILES for 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid is COc1c(O)cc(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid?
The InChIKey is KVHQJWRYRPXBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,3)7-5-8(11(14)15)10(16-4)9(13)6-7/h5-6,13H,1-4H3,(H,14,15).
What are the key properties of 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid?
5-tert-butyl-3-hydroxy-2-methoxybenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-hydroxy-2-methoxybenzoic acid is sourced from PubChem (CID 117321870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).