ethanol;octadecanoic acid;zirconium

C24H54O5Zr — CID 158025559

IUPACethanol;octadecanoic acid;zirconium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCO.CCO.CCO.[Zr]
InChIInChI=1S/C18H36O2.3C2H6O.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-2-3;/h2-17H2,1H3,(H,19,20);3*3H,2H2,1H3;
InChIKeyBEOIRTHQCQUHKD-UHFFFAOYSA-N
MW513.92 g/mol
LogP6.33
Rot. Bonds16

About ethanol;octadecanoic acid;zirconium

ethanol;octadecanoic acid;zirconium (PubChem CID 158025559) has the molecular formula C24H54O5Zr and a molecular weight of 513.92 g/mol. Its IUPAC name is ethanol;octadecanoic acid;zirconium.

Molecular Properties

Compound Nameethanol;octadecanoic acid;zirconium
PubChem CID158025559
Molecular FormulaC24H54O5Zr
Molecular Weight513.92 g/mol
Exact Mass512.30
IUPAC Nameethanol;octadecanoic acid;zirconium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCO.CCO.CCO.[Zr]
InChIInChI=1S/C18H36O2.3C2H6O.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-2-3;/h2-17H2,1H3,(H,19,20);3*3H,2H2,1H3;
InChIKeyBEOIRTHQCQUHKD-UHFFFAOYSA-N
XLogP6.33
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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hexakis(octadecanoic acid);zinc;zirconium
CID 138753420
bis(decanoic acid);bis(octanoic acid)
CID 160578094
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CID 159376136
henicosane;tetracontanoic acid
CID 175935348
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decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of ethanol;octadecanoic acid;zirconium?
The IUPAC name of ethanol;octadecanoic acid;zirconium (CID 158025559) is ethanol;octadecanoic acid;zirconium.
What is the SMILES notation for ethanol;octadecanoic acid;zirconium?
The canonical SMILES for ethanol;octadecanoic acid;zirconium is CCCCCCCCCCCCCCCCCC(=O)O.CCO.CCO.CCO.[Zr].
What is the InChIKey of ethanol;octadecanoic acid;zirconium?
The InChIKey is BEOIRTHQCQUHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.3C2H6O.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-2-3;/h2-17H2,1H3,(H,19,20);3*3H,2H2,1H3;.
What are the key properties of ethanol;octadecanoic acid;zirconium?
ethanol;octadecanoic acid;zirconium has a molecular weight of 513.92 g/mol, XLogP of 6.33, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;octadecanoic acid;zirconium is sourced from PubChem (CID 158025559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).