lithium;hydride;octadecanoyl octadecanoate

C36H71LiO3 — CID 173213572

IUPAClithium;hydride;octadecanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.[H-].[Li+]
InChIInChI=1S/C36H70O3.Li.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-34H2,1-2H3;;/q;+1;-1
InChIKeyUYGBHXDVSCEQTG-UHFFFAOYSA-N
MW558.90 g/mol
LogP9.70
Rot. Bonds32

About lithium;hydride;octadecanoyl octadecanoate

lithium;hydride;octadecanoyl octadecanoate (PubChem CID 173213572) has the molecular formula C36H71LiO3 and a molecular weight of 558.90 g/mol. Its IUPAC name is lithium;hydride;octadecanoyl octadecanoate.

Molecular Properties

Compound Namelithium;hydride;octadecanoyl octadecanoate
PubChem CID173213572
Molecular FormulaC36H71LiO3
Molecular Weight558.90 g/mol
Exact Mass558.56
IUPAC Namelithium;hydride;octadecanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.[H-].[Li+]
InChIInChI=1S/C36H70O3.Li.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-34H2,1-2H3;;/q;+1;-1
InChIKeyUYGBHXDVSCEQTG-UHFFFAOYSA-N
XLogP9.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;octadecanoyl octadecanoate?
The IUPAC name of lithium;hydride;octadecanoyl octadecanoate (CID 173213572) is lithium;hydride;octadecanoyl octadecanoate.
What is the SMILES notation for lithium;hydride;octadecanoyl octadecanoate?
The canonical SMILES for lithium;hydride;octadecanoyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.[H-].[Li+].
What is the InChIKey of lithium;hydride;octadecanoyl octadecanoate?
The InChIKey is UYGBHXDVSCEQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O3.Li.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-34H2,1-2H3;;/q;+1;-1.
What are the key properties of lithium;hydride;octadecanoyl octadecanoate?
lithium;hydride;octadecanoyl octadecanoate has a molecular weight of 558.90 g/mol, XLogP of 9.70, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;octadecanoyl octadecanoate is sourced from PubChem (CID 173213572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).