5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid

C12H15ClO3 — CID 22945013

IUPAC5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid
SMILESCc1c(O)c(C(=O)O)cc(C(C)(C)C)c1Cl
InChIInChI=1S/C12H15ClO3/c1-6-9(13)8(12(2,3)4)5-7(10(6)14)11(15)16/h5,14H,1-4H3,(H,15,16)
InChIKeyALRUYGKXLDBFOF-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.35
Rot. Bonds1

About 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid

5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid (PubChem CID 22945013) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid
PubChem CID22945013
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid
SMILESCc1c(O)c(C(=O)O)cc(C(C)(C)C)c1Cl
InChIInChI=1S/C12H15ClO3/c1-6-9(13)8(12(2,3)4)5-7(10(6)14)11(15)16/h5,14H,1-4H3,(H,15,16)
InChIKeyALRUYGKXLDBFOF-UHFFFAOYSA-N
XLogP3.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
5-tert-butyl-2,4-dimethylbenzoic acid
CID 123469469
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 21434135
5-fluoro-2-hydroxy-3,4-dimethylbenzoic acid
CID 142521933
3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol
CID 158311711
3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
CID 174960919
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid (CID 22945013) is 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid is Cc1c(O)c(C(=O)O)cc(C(C)(C)C)c1Cl.
What is the InChIKey of 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid?
The InChIKey is ALRUYGKXLDBFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-6-9(13)8(12(2,3)4)5-7(10(6)14)11(15)16/h5,14H,1-4H3,(H,15,16).
What are the key properties of 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid?
5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 22945013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).