octadecane;octadecanoic acid;zinc

C36H74O2Zn — CID 175089240

IUPACoctadecane;octadecanoic acid;zinc
SMILESCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.[Zn]
InChIInChI=1S/C18H36O2.C18H38.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h2-17H2,1H3,(H,19,20);3-18H2,1-2H3;
InChIKeyNPDBYRUAGSKJJV-UHFFFAOYSA-N
MW604.38 g/mol
LogP13.60
Rot. Bonds31

About octadecane;octadecanoic acid;zinc

octadecane;octadecanoic acid;zinc (PubChem CID 175089240) has the molecular formula C36H74O2Zn and a molecular weight of 604.38 g/mol. Its IUPAC name is octadecane;octadecanoic acid;zinc.

Molecular Properties

Compound Nameoctadecane;octadecanoic acid;zinc
PubChem CID175089240
Molecular FormulaC36H74O2Zn
Molecular Weight604.38 g/mol
Exact Mass602.50
IUPAC Nameoctadecane;octadecanoic acid;zinc
SMILESCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.[Zn]
InChIInChI=1S/C18H36O2.C18H38.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h2-17H2,1H3,(H,19,20);3-18H2,1-2H3;
InChIKeyNPDBYRUAGSKJJV-UHFFFAOYSA-N
XLogP13.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.38
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

bis(decanoic acid);zinc
CID 118855949
methanol;octadecanoic acid;zinc
CID 163303961
azane;octadecanoic acid;zinc
CID 175418700
iron;octadecanoic acid;zinc
CID 173220720
cobalt;bis(hexadecanoic acid);zinc
CID 173044903
hexakis(octadecanoic acid);zinc;zirconium
CID 138753420
henicosane;tetracontanoic acid
CID 175935348
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521

Frequently Asked Questions

What is the IUPAC name of octadecane;octadecanoic acid;zinc?
The IUPAC name of octadecane;octadecanoic acid;zinc (CID 175089240) is octadecane;octadecanoic acid;zinc.
What is the SMILES notation for octadecane;octadecanoic acid;zinc?
The canonical SMILES for octadecane;octadecanoic acid;zinc is CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.[Zn].
What is the InChIKey of octadecane;octadecanoic acid;zinc?
The InChIKey is NPDBYRUAGSKJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C18H38.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h2-17H2,1H3,(H,19,20);3-18H2,1-2H3;.
What are the key properties of octadecane;octadecanoic acid;zinc?
octadecane;octadecanoic acid;zinc has a molecular weight of 604.38 g/mol, XLogP of 13.60, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane;octadecanoic acid;zinc is sourced from PubChem (CID 175089240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).