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

C14H18O4 — CID 21434135

IUPAC5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
SMILESCC(=O)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1C
InChIInChI=1S/C14H18O4/c1-7-9(8(2)15)6-10(14(3,4)5)12(16)11(7)13(17)18/h6,16H,1-5H3,(H,17,18)
InChIKeyINVOPORANVEZKW-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.90
Rot. Bonds2

About 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid

5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid (PubChem CID 21434135) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid.

Molecular Properties

Compound Name5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
PubChem CID21434135
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
SMILESCC(=O)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1C
InChIInChI=1S/C14H18O4/c1-7-9(8(2)15)6-10(14(3,4)5)12(16)11(7)13(17)18/h6,16H,1-5H3,(H,17,18)
InChIKeyINVOPORANVEZKW-UHFFFAOYSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The IUPAC name of 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid (CID 21434135) is 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid.
What is the SMILES notation for 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The canonical SMILES for 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid is CC(=O)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1C.
What is the InChIKey of 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The InChIKey is INVOPORANVEZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-9(8(2)15)6-10(14(3,4)5)12(16)11(7)13(17)18/h6,16H,1-5H3,(H,17,18).
What are the key properties of 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 21434135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).