barium(2+);octadecanoic acid

C18H36BaO2+2 — CID 23045344

IUPACbarium(2+);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[Ba+2]
InChIInChI=1S/C18H36O2.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+2
InChIKeyQQNQUPZIRRGCFP-UHFFFAOYSA-N
MW421.81 g/mol
LogP5.95
Rot. Bonds16

About barium(2+);octadecanoic acid

barium(2+);octadecanoic acid (PubChem CID 23045344) has the molecular formula C18H36BaO2+2 and a molecular weight of 421.81 g/mol. Its IUPAC name is barium(2+);octadecanoic acid.

Molecular Properties

Compound Namebarium(2+);octadecanoic acid
PubChem CID23045344
Molecular FormulaC18H36BaO2+2
Molecular Weight421.81 g/mol
Exact Mass422.18
IUPAC Namebarium(2+);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[Ba+2]
InChIInChI=1S/C18H36O2.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+2
InChIKeyQQNQUPZIRRGCFP-UHFFFAOYSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.81
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);hydride;tridecanoic acid
CID 174792677
potassium;barium(2+);hexadecanoic acid;octadecanoic acid
CID 175848014
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of barium(2+);octadecanoic acid?
The IUPAC name of barium(2+);octadecanoic acid (CID 23045344) is barium(2+);octadecanoic acid.
What is the SMILES notation for barium(2+);octadecanoic acid?
The canonical SMILES for barium(2+);octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.[Ba+2].
What is the InChIKey of barium(2+);octadecanoic acid?
The InChIKey is QQNQUPZIRRGCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+2.
What are the key properties of barium(2+);octadecanoic acid?
barium(2+);octadecanoic acid has a molecular weight of 421.81 g/mol, XLogP of 5.95, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);octadecanoic acid is sourced from PubChem (CID 23045344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).