5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid

C30H52O5 — CID 87860179

IUPAC5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
SMILESCCCCCCCc1c(CCCCCCC)c(OOCC)c(O)c(C(=O)O)c1CCCCCCC
InChIInChI=1S/C30H52O5/c1-5-9-12-15-18-21-24-25(22-19-16-13-10-6-2)27(30(32)33)28(31)29(35-34-8-4)26(24)23-20-17-14-11-7-3/h31H,5-23H2,1-4H3,(H,32,33)
InChIKeyWYOKGXOZQPRLJS-UHFFFAOYSA-N
MW492.74 g/mol
LogP8.96
Rot. Bonds22

About 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid

5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid (PubChem CID 87860179) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid.

Molecular Properties

Compound Name5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
PubChem CID87860179
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
SMILESCCCCCCCc1c(CCCCCCC)c(OOCC)c(O)c(C(=O)O)c1CCCCCCC
InChIInChI=1S/C30H52O5/c1-5-9-12-15-18-21-24-25(22-19-16-13-10-6-2)27(30(32)33)28(31)29(35-34-8-4)26(24)23-20-17-14-11-7-3/h31H,5-23H2,1-4H3,(H,32,33)
InChIKeyWYOKGXOZQPRLJS-UHFFFAOYSA-N
XLogP8.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 58.96
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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Related Compounds

2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
CID 87860100
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
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-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
CID 87860068

Frequently Asked Questions

What is the IUPAC name of 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid?
The IUPAC name of 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid (CID 87860179) is 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid.
What is the SMILES notation for 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid?
The canonical SMILES for 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid is CCCCCCCc1c(CCCCCCC)c(OOCC)c(O)c(C(=O)O)c1CCCCCCC.
What is the InChIKey of 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid?
The InChIKey is WYOKGXOZQPRLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O5/c1-5-9-12-15-18-21-24-25(22-19-16-13-10-6-2)27(30(32)33)28(31)29(35-34-8-4)26(24)23-20-17-14-11-7-3/h31H,5-23H2,1-4H3,(H,32,33).
What are the key properties of 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid?
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid has a molecular weight of 492.74 g/mol, XLogP of 8.96, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid is sourced from PubChem (CID 87860179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).