3-tert-butyl-6-hydroxy-2-methylbenzoic acid

C12H16O3 — CID 154313774

IUPAC3-tert-butyl-6-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(C)(C)C)ccc(O)c1C(=O)O
InChIInChI=1S/C12H16O3/c1-7-8(12(2,3)4)5-6-9(13)10(7)11(14)15/h5-6,13H,1-4H3,(H,14,15)
InChIKeyUQACVRROMDNNQL-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.70
Rot. Bonds1

About 3-tert-butyl-6-hydroxy-2-methylbenzoic acid

3-tert-butyl-6-hydroxy-2-methylbenzoic acid (PubChem CID 154313774) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-tert-butyl-6-hydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-6-hydroxy-2-methylbenzoic acid
PubChem CID154313774
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-tert-butyl-6-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(C)(C)C)ccc(O)c1C(=O)O
InChIInChI=1S/C12H16O3/c1-7-8(12(2,3)4)5-6-9(13)10(7)11(14)15/h5-6,13H,1-4H3,(H,14,15)
InChIKeyUQACVRROMDNNQL-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-hydroxy-2-methylbenzoic acid?
The IUPAC name of 3-tert-butyl-6-hydroxy-2-methylbenzoic acid (CID 154313774) is 3-tert-butyl-6-hydroxy-2-methylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-6-hydroxy-2-methylbenzoic acid?
The canonical SMILES for 3-tert-butyl-6-hydroxy-2-methylbenzoic acid is Cc1c(C(C)(C)C)ccc(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-6-hydroxy-2-methylbenzoic acid?
The InChIKey is UQACVRROMDNNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-8(12(2,3)4)5-6-9(13)10(7)11(14)15/h5-6,13H,1-4H3,(H,14,15).
What are the key properties of 3-tert-butyl-6-hydroxy-2-methylbenzoic acid?
3-tert-butyl-6-hydroxy-2-methylbenzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-hydroxy-2-methylbenzoic acid is sourced from PubChem (CID 154313774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).