octadecanoic acid;pyrrolidin-2-one;zinc

C22H43NO3Zn — CID 67236635

IUPACoctadecanoic acid;pyrrolidin-2-one;zinc
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C1CCCN1.[Zn]
InChIInChI=1S/C18H36O2.C4H7NO.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-2-1-3-5-4;/h2-17H2,1H3,(H,19,20);1-3H2,(H,5,6);
InChIKeySHXLQNWCEBZRCK-UHFFFAOYSA-N
MW434.98 g/mol
LogP6.23
Rot. Bonds16

About octadecanoic acid;pyrrolidin-2-one;zinc

octadecanoic acid;pyrrolidin-2-one;zinc (PubChem CID 67236635) has the molecular formula C22H43NO3Zn and a molecular weight of 434.98 g/mol. Its IUPAC name is octadecanoic acid;pyrrolidin-2-one;zinc.

Molecular Properties

Compound Nameoctadecanoic acid;pyrrolidin-2-one;zinc
PubChem CID67236635
Molecular FormulaC22H43NO3Zn
Molecular Weight434.98 g/mol
Exact Mass433.25
IUPAC Nameoctadecanoic acid;pyrrolidin-2-one;zinc
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C1CCCN1.[Zn]
InChIInChI=1S/C18H36O2.C4H7NO.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-2-1-3-5-4;/h2-17H2,1H3,(H,19,20);1-3H2,(H,5,6);
InChIKeySHXLQNWCEBZRCK-UHFFFAOYSA-N
XLogP6.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.98
LogP ≤ 56.23
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

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propanoic acid;pyrrolidin-2-one
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CID 175089240
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CID 54603068
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CID 174508085
cobalt;bis(hexadecanoic acid);zinc
CID 173044903
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iron;octadecanoic acid;zinc
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Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;pyrrolidin-2-one;zinc?
The IUPAC name of octadecanoic acid;pyrrolidin-2-one;zinc (CID 67236635) is octadecanoic acid;pyrrolidin-2-one;zinc.
What is the SMILES notation for octadecanoic acid;pyrrolidin-2-one;zinc?
The canonical SMILES for octadecanoic acid;pyrrolidin-2-one;zinc is CCCCCCCCCCCCCCCCCC(=O)O.O=C1CCCN1.[Zn].
What is the InChIKey of octadecanoic acid;pyrrolidin-2-one;zinc?
The InChIKey is SHXLQNWCEBZRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C4H7NO.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-2-1-3-5-4;/h2-17H2,1H3,(H,19,20);1-3H2,(H,5,6);.
What are the key properties of octadecanoic acid;pyrrolidin-2-one;zinc?
octadecanoic acid;pyrrolidin-2-one;zinc has a molecular weight of 434.98 g/mol, XLogP of 6.23, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;pyrrolidin-2-one;zinc is sourced from PubChem (CID 67236635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).