butan-1-ol;octadecanoic acid;zirconium

C22H46O3Zr — CID 141168170

IUPACbutan-1-ol;octadecanoic acid;zirconium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCO.[Zr]
InChIInChI=1S/C18H36O2.C4H10O.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5;/h2-17H2,1H3,(H,19,20);5H,2-4H2,1H3;
InChIKeyMHTWOQXVNYSWLL-UHFFFAOYSA-N
MW449.83 g/mol
LogP7.11
Rot. Bonds18

About butan-1-ol;octadecanoic acid;zirconium

butan-1-ol;octadecanoic acid;zirconium (PubChem CID 141168170) has the molecular formula C22H46O3Zr and a molecular weight of 449.83 g/mol. Its IUPAC name is butan-1-ol;octadecanoic acid;zirconium.

Molecular Properties

Compound Namebutan-1-ol;octadecanoic acid;zirconium
PubChem CID141168170
Molecular FormulaC22H46O3Zr
Molecular Weight449.83 g/mol
Exact Mass448.25
IUPAC Namebutan-1-ol;octadecanoic acid;zirconium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCO.[Zr]
InChIInChI=1S/C18H36O2.C4H10O.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5;/h2-17H2,1H3,(H,19,20);5H,2-4H2,1H3;
InChIKeyMHTWOQXVNYSWLL-UHFFFAOYSA-N
XLogP7.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
ethanol;octadecanoic acid;zirconium
CID 158025559
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
hexakis(octadecanoic acid);zinc;zirconium
CID 138753420
dodecanoic acid
CID 158187269
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;octadecanoic acid;zirconium?
The IUPAC name of butan-1-ol;octadecanoic acid;zirconium (CID 141168170) is butan-1-ol;octadecanoic acid;zirconium.
What is the SMILES notation for butan-1-ol;octadecanoic acid;zirconium?
The canonical SMILES for butan-1-ol;octadecanoic acid;zirconium is CCCCCCCCCCCCCCCCCC(=O)O.CCCCO.[Zr].
What is the InChIKey of butan-1-ol;octadecanoic acid;zirconium?
The InChIKey is MHTWOQXVNYSWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C4H10O.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5;/h2-17H2,1H3,(H,19,20);5H,2-4H2,1H3;.
What are the key properties of butan-1-ol;octadecanoic acid;zirconium?
butan-1-ol;octadecanoic acid;zirconium has a molecular weight of 449.83 g/mol, XLogP of 7.11, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;octadecanoic acid;zirconium is sourced from PubChem (CID 141168170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).