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

C23H38O3Zn — CID 170425717

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 Name2-hydroxy-3,5-dioctylbenzoic acid;zinc
PubChem CID170425717
Molecular FormulaC23H38O3Zn
Molecular Weight427.94 g/mol
Exact Mass426.21
IUPAC Name2-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
XLogP6.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodyl-3,5-dioctadecylbenzoic acid
CID 23357330
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
4-butyl-2,6-didodecylphenol
CID 66619638
2-fluoro-3,5-dipentylbenzoic acid
CID 130263525
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
3,5-dioctylphthalic acid;pyridine
CID 174584296
2-butyl-4-pentyl-6-propylphenol
CID 66878895
3-heptyl-2-hydroxybenzoic acid
CID 67845198
2,6-diethyl-4-pentylphenol
CID 66879488
hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium
CID 160907403
2-ethyl-6-pentyl-4-propylphenol
CID 66878892

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).