2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid

C26H44O5 — CID 87860100

IUPAC2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
SMILESCCCCCCCOOc1c(O)c(C(=O)O)c(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C26H44O5/c1-5-9-13-14-15-19-30-31-25-22(18-12-8-4)20(16-10-6-2)21(17-11-7-3)23(24(25)27)26(28)29/h27H,5-19H2,1-4H3,(H,28,29)
InChIKeyKLCBCFOWTFFPNS-UHFFFAOYSA-N
MW436.63 g/mol
LogP7.40
Rot. Bonds18

About 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid

2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid (PubChem CID 87860100) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
PubChem CID87860100
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
SMILESCCCCCCCOOc1c(O)c(C(=O)O)c(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C26H44O5/c1-5-9-13-14-15-19-30-31-25-22(18-12-8-4)20(16-10-6-2)21(17-11-7-3)23(24(25)27)26(28)29/h27H,5-19H2,1-4H3,(H,28,29)
InChIKeyKLCBCFOWTFFPNS-UHFFFAOYSA-N
XLogP7.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 57.40
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'}

Analyze 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
3-butylperoxy-2-hydroxy-4,5,6-trimethylbenzoic acid
CID 87860324
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid?
The IUPAC name of 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid (CID 87860100) is 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid.
What is the SMILES notation for 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid?
The canonical SMILES for 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid is CCCCCCCOOc1c(O)c(C(=O)O)c(CCCC)c(CCCC)c1CCCC.
What is the InChIKey of 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid?
The InChIKey is KLCBCFOWTFFPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-5-9-13-14-15-19-30-31-25-22(18-12-8-4)20(16-10-6-2)21(17-11-7-3)23(24(25)27)26(28)29/h27H,5-19H2,1-4H3,(H,28,29).
What are the key properties of 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid?
2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid has a molecular weight of 436.63 g/mol, XLogP of 7.40, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid is sourced from PubChem (CID 87860100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).