4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid

C39H70O6 — CID 87860434

IUPAC4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(C(=O)O)c(O)c(OOCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C39H70O6/c1-5-9-13-17-19-21-25-29-33-34(30-26-22-20-18-14-10-6-2)37(43-31-27-23-15-11-7-3)38(36(40)35(33)39(41)42)45-44-32-28-24-16-12-8-4/h40H,5-32H2,1-4H3,(H,41,42)
InChIKeyGNXXQPGUUANFRX-UHFFFAOYSA-N
MW634.98 g/mol
LogP12.31
Rot. Bonds32

About 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid

4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid (PubChem CID 87860434) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid.

Molecular Properties

Compound Name4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
PubChem CID87860434
Molecular FormulaC39H70O6
Molecular Weight634.98 g/mol
Exact Mass634.52
IUPAC Name4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(C(=O)O)c(O)c(OOCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C39H70O6/c1-5-9-13-17-19-21-25-29-33-34(30-26-22-20-18-14-10-6-2)37(43-31-27-23-15-11-7-3)38(36(40)35(33)39(41)42)45-44-32-28-24-16-12-8-4/h40H,5-32H2,1-4H3,(H,41,42)
InChIKeyGNXXQPGUUANFRX-UHFFFAOYSA-N
XLogP12.31
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 512.31
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

2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385
2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
CID 87860100
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
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-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
CID 87860068
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid?
The IUPAC name of 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid (CID 87860434) is 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid.
What is the SMILES notation for 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid?
The canonical SMILES for 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid is CCCCCCCCCc1c(CCCCCCCCC)c(C(=O)O)c(O)c(OOCCCCCCC)c1OCCCCCCC.
What is the InChIKey of 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid?
The InChIKey is GNXXQPGUUANFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O6/c1-5-9-13-17-19-21-25-29-33-34(30-26-22-20-18-14-10-6-2)37(43-31-27-23-15-11-7-3)38(36(40)35(33)39(41)42)45-44-32-28-24-16-12-8-4/h40H,5-32H2,1-4H3,(H,41,42).
What are the key properties of 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid?
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid has a molecular weight of 634.98 g/mol, XLogP of 12.31, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid is sourced from PubChem (CID 87860434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).