3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid

C14H20O5 — CID 87860324

IUPAC3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid
SMILESCCCCOOc1c(C)c(C)c(C)c(C(=O)O)c1O
InChIInChI=1S/C14H20O5/c1-5-6-7-18-19-13-10(4)8(2)9(3)11(12(13)15)14(16)17/h15H,5-7H2,1-4H3,(H,16,17)
InChIKeyDYRWKSRLLFOUNJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.13
Rot. Bonds6

About 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid

3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid (PubChem CID 87860324) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid
PubChem CID87860324
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid
SMILESCCCCOOc1c(C)c(C)c(C)c(C(=O)O)c1O
InChIInChI=1S/C14H20O5/c1-5-6-7-18-19-13-10(4)8(2)9(3)11(12(13)15)14(16)17/h15H,5-7H2,1-4H3,(H,16,17)
InChIKeyDYRWKSRLLFOUNJ-UHFFFAOYSA-N
XLogP3.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid?
The IUPAC name of 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid (CID 87860324) is 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid.
What is the SMILES notation for 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid?
The canonical SMILES for 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid is CCCCOOc1c(C)c(C)c(C)c(C(=O)O)c1O.
What is the InChIKey of 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid?
The InChIKey is DYRWKSRLLFOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-6-7-18-19-13-10(4)8(2)9(3)11(12(13)15)14(16)17/h15H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid?
3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid is sourced from PubChem (CID 87860324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).