2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid

C25H42O6 — CID 87860049

IUPAC2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
SMILESCCCCCCCCc1c(CCCCCCCC)c(C(=O)O)c(O)c(OOC)c1OC
InChIInChI=1S/C25H42O6/c1-5-7-9-11-13-15-17-19-20(18-16-14-12-10-8-6-2)23(29-3)24(31-30-4)22(26)21(19)25(27)28/h26H,5-18H2,1-4H3,(H,27,28)
InChIKeyHSLKKLKNHJWQAE-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.85
Rot. Bonds18

About 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid

2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid (PubChem CID 87860049) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
PubChem CID87860049
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
SMILESCCCCCCCCc1c(CCCCCCCC)c(C(=O)O)c(O)c(OOC)c1OC
InChIInChI=1S/C25H42O6/c1-5-7-9-11-13-15-17-19-20(18-16-14-12-10-8-6-2)23(29-3)24(31-30-4)22(26)21(19)25(27)28/h26H,5-18H2,1-4H3,(H,27,28)
InChIKeyHSLKKLKNHJWQAE-UHFFFAOYSA-N
XLogP6.85
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.85
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'}

Analyze 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic 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

5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179
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
2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385
2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
CID 87859238
2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859227
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid
CID 87859656
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid (CID 87860049) is 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid is CCCCCCCCc1c(CCCCCCCC)c(C(=O)O)c(O)c(OOC)c1OC.
What is the InChIKey of 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid?
The InChIKey is HSLKKLKNHJWQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6/c1-5-7-9-11-13-15-17-19-20(18-16-14-12-10-8-6-2)23(29-3)24(31-30-4)22(26)21(19)25(27)28/h26H,5-18H2,1-4H3,(H,27,28).
What are the key properties of 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid?
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid has a molecular weight of 438.61 g/mol, XLogP of 6.85, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid is sourced from PubChem (CID 87860049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).