2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid

C35H62O6 — CID 87859385

IUPAC2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
SMILESCCCCCCCCCCOOc1c(O)c(C(=O)O)c(CCCC)c(CCCC)c1OCCCCCCCCCC
InChIInChI=1S/C35H62O6/c1-5-9-13-15-17-19-21-23-27-39-33-30(26-12-8-4)29(25-11-7-3)31(35(37)38)32(36)34(33)41-40-28-24-22-20-18-16-14-10-6-2/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyFFAMLTFNHULNER-UHFFFAOYSA-N
MW578.88 g/mol
LogP10.75
Rot. Bonds28

About 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid

2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid (PubChem CID 87859385) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
PubChem CID87859385
Molecular FormulaC35H62O6
Molecular Weight578.88 g/mol
Exact Mass578.45
IUPAC Name2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
SMILESCCCCCCCCCCOOc1c(O)c(C(=O)O)c(CCCC)c(CCCC)c1OCCCCCCCCCC
InChIInChI=1S/C35H62O6/c1-5-9-13-15-17-19-21-23-27-39-33-30(26-12-8-4)29(25-11-7-3)31(35(37)38)32(36)34(33)41-40-28-24-22-20-18-16-14-10-6-2/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyFFAMLTFNHULNER-UHFFFAOYSA-N
XLogP10.75
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
CID 87860100
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
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
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid?
The IUPAC name of 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid (CID 87859385) is 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid.
What is the SMILES notation for 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid?
The canonical SMILES for 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid is CCCCCCCCCCOOc1c(O)c(C(=O)O)c(CCCC)c(CCCC)c1OCCCCCCCCCC.
What is the InChIKey of 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid?
The InChIKey is FFAMLTFNHULNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O6/c1-5-9-13-15-17-19-21-23-27-39-33-30(26-12-8-4)29(25-11-7-3)31(35(37)38)32(36)34(33)41-40-28-24-22-20-18-16-14-10-6-2/h36H,5-28H2,1-4H3,(H,37,38).
What are the key properties of 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid?
2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid has a molecular weight of 578.88 g/mol, XLogP of 10.75, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid is sourced from PubChem (CID 87859385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).