calcium;lithium;tris(18-hydroxyoctadecanoate)

C54H105CaLiO9 — CID 173343928

IUPACcalcium;lithium;tris(18-hydroxyoctadecanoate)
SMILESO=C([O-])CCCCCCCCCCCCCCCCCO.O=C([O-])CCCCCCCCCCCCCCCCCO.O=C([O-])CCCCCCCCCCCCCCCCCO.[Ca+2].[Li+]
InChIInChI=1S/3C18H36O3.Ca.Li/c3*19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;;/h3*19H,1-17H2,(H,20,21);;/q;;;+2;+1/p-3
InChIKeyBVHRMLDAXIBVDA-UHFFFAOYSA-K
MW945.44 g/mol
LogP8.53
Rot. Bonds51

About calcium;lithium;tris(18-hydroxyoctadecanoate)

calcium;lithium;tris(18-hydroxyoctadecanoate) (PubChem CID 173343928) has the molecular formula C54H105CaLiO9 and a molecular weight of 945.44 g/mol. Its IUPAC name is calcium;lithium;tris(18-hydroxyoctadecanoate).

Molecular Properties

Compound Namecalcium;lithium;tris(18-hydroxyoctadecanoate)
PubChem CID173343928
Molecular FormulaC54H105CaLiO9
Molecular Weight945.44 g/mol
Exact Mass944.75
IUPAC Namecalcium;lithium;tris(18-hydroxyoctadecanoate)
SMILESO=C([O-])CCCCCCCCCCCCCCCCCO.O=C([O-])CCCCCCCCCCCCCCCCCO.O=C([O-])CCCCCCCCCCCCCCCCCO.[Ca+2].[Li+]
InChIInChI=1S/3C18H36O3.Ca.Li/c3*19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;;/h3*19H,1-17H2,(H,20,21);;/q;;;+2;+1/p-3
InChIKeyBVHRMLDAXIBVDA-UHFFFAOYSA-K
XLogP8.53
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.44
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

30-hydroxytriacontanoate
CID 71768153
magnesium bis(6-hydroxyhexanoate)
CID 156828255
tetrakis(6-hydroxyhexanoate);titanium(4+)
CID 173190701
strontium bis(6-hydroxyhexanoate)
CID 156828259
CID 173101164
CID 173101164
calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
tridecanedioate
CID 6994474
sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium 4-hydroxy(1,2,3,4-13C4)butanoate
CID 139025091
decanedioate dichloride
CID 21256251

Frequently Asked Questions

What is the IUPAC name of calcium;lithium;tris(18-hydroxyoctadecanoate)?
The IUPAC name of calcium;lithium;tris(18-hydroxyoctadecanoate) (CID 173343928) is calcium;lithium;tris(18-hydroxyoctadecanoate).
What is the SMILES notation for calcium;lithium;tris(18-hydroxyoctadecanoate)?
The canonical SMILES for calcium;lithium;tris(18-hydroxyoctadecanoate) is O=C([O-])CCCCCCCCCCCCCCCCCO.O=C([O-])CCCCCCCCCCCCCCCCCO.O=C([O-])CCCCCCCCCCCCCCCCCO.[Ca+2].[Li+].
What is the InChIKey of calcium;lithium;tris(18-hydroxyoctadecanoate)?
The InChIKey is BVHRMLDAXIBVDA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H36O3.Ca.Li/c3*19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;;/h3*19H,1-17H2,(H,20,21);;/q;;;+2;+1/p-3.
What are the key properties of calcium;lithium;tris(18-hydroxyoctadecanoate)?
calcium;lithium;tris(18-hydroxyoctadecanoate) has a molecular weight of 945.44 g/mol, XLogP of 8.53, 51 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;lithium;tris(18-hydroxyoctadecanoate) is sourced from PubChem (CID 173343928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).