2-Hydroxy-3,5-dioctylbenzoic acid;ZINC

Name: 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₃₈O₃Zn — CID 170425717

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-hydroxy-3,5-dioctylbenzoic acid;zinc

SMILESCCCCCCCCc1cc(CCCCCCCC)c(O)c(C(=O)O)c1.[Zn]

InChIInChI=1S/C23H38O3.Zn/c1-3-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-4-2)22(24)21(18-19)23(25)26;/h17-18,24H,3-16H2,1-2H3,(H,25,26);

InChIKeyJFDSMTSEQHMAOV-UHFFFAOYSA-N

MW427.94 g/mol

LogP6.89

Rot. Bonds15

About 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC

2-Hydroxy-3,5-dioctylbenzoic acid;ZINC (PubChem CID 170425717) has the molecular formula C₂₃H₃₈O₃Zn and a molecular weight of 427.94 g/mol. Its IUPAC name is 2-hydroxy-3,5-dioctylbenzoic acid;zinc.

Molecular Properties

Compound Name	2-Hydroxy-3,5-dioctylbenzoic acid;ZINC
PubChem CID	170425717
Molecular Formula	C₂₃H₃₈O₃Zn
Molecular Weight	427.94 g/mol
Exact Mass	426.21
IUPAC Name	2-hydroxy-3,5-dioctylbenzoic acid;zinc
SMILES	CCCCCCCCc1cc(CCCCCCCC)c(O)c(C(=O)O)c1.[Zn]
InChI	InChI=1S/C23H38O3.Zn/c1-3-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-4-2)22(24)21(18-19)23(25)26;/h17-18,24H,3-16H2,1-2H3,(H,25,26);
InChIKey	JFDSMTSEQHMAOV-UHFFFAOYSA-N
XLogP	6.89
TPSA	57.53 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	15
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.94
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC?

The IUPAC name of 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC (CID 170425717) is 2-hydroxy-3,5-dioctylbenzoic acid;zinc.

What is the SMILES notation for 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC?

The canonical SMILES for 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC is CCCCCCCCc1cc(CCCCCCCC)c(O)c(C(=O)O)c1.[Zn].

What is the InChIKey of 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC?

The InChIKey is JFDSMTSEQHMAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3.Zn/c1-3-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-4-2)22(24)21(18-19)23(25)26;/h17-18,24H,3-16H2,1-2H3,(H,25,26);.

What are the key properties of 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC?

2-Hydroxy-3,5-dioctylbenzoic acid;ZINC has a molecular weight of 427.94 g/mol, XLogP of 6.89, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-Hydroxy-3,5-dioctylbenzoic acid;ZINC is sourced from PubChem (CID 170425717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 170425717 — identifiers, structure, computed properties (public domain)

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