3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid

C13H18O6 — CID 87787518

IUPAC3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid
SMILESCCCCOOc1c(O)c(O)cc(C(=O)O)c1CC
InChIInChI=1S/C13H18O6/c1-3-5-6-18-19-12-8(4-2)9(13(16)17)7-10(14)11(12)15/h7,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyKHYWTGCXPSWUKX-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.47
Rot. Bonds7

About 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid

3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid (PubChem CID 87787518) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid
PubChem CID87787518
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid
SMILESCCCCOOc1c(O)c(O)cc(C(=O)O)c1CC
InChIInChI=1S/C13H18O6/c1-3-5-6-18-19-12-8(4-2)9(13(16)17)7-10(14)11(12)15/h7,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyKHYWTGCXPSWUKX-UHFFFAOYSA-N
XLogP2.47
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid
CID 87860324
2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
CID 87860100
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385
3-bromo-5-hydroxy-4-octoxyphthalic acid
CID 174451963
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796
1-butylperoxybutane;hydrogen peroxide
CID 162033267
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
2-butoxy-3-fluorobenzoic acid
CID 62648647

Frequently Asked Questions

What is the IUPAC name of 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid?
The IUPAC name of 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid (CID 87787518) is 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid?
The canonical SMILES for 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid is CCCCOOc1c(O)c(O)cc(C(=O)O)c1CC.
What is the InChIKey of 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid?
The InChIKey is KHYWTGCXPSWUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-3-5-6-18-19-12-8(4-2)9(13(16)17)7-10(14)11(12)15/h7,14-15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid?
3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylperoxy-2-ethyl-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 87787518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).