potassium;barium(2+);hexadecanoic acid;octadecanoic acid

C34H68BaKO4+3 — CID 175848014

IUPACpotassium;barium(2+);hexadecanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ba+2].[K+]
InChIInChI=1S/C18H36O2.C16H32O2.Ba.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);;/q;;+2;+1
InChIKeyACPWYZNDLPFQFA-UHFFFAOYSA-N
MW717.34 g/mol
LogP8.51
Rot. Bonds30

About potassium;barium(2+);hexadecanoic acid;octadecanoic acid

potassium;barium(2+);hexadecanoic acid;octadecanoic acid (PubChem CID 175848014) has the molecular formula C34H68BaKO4+3 and a molecular weight of 717.34 g/mol. Its IUPAC name is potassium;barium(2+);hexadecanoic acid;octadecanoic acid.

Molecular Properties

Compound Namepotassium;barium(2+);hexadecanoic acid;octadecanoic acid
PubChem CID175848014
Molecular FormulaC34H68BaKO4+3
Molecular Weight717.34 g/mol
Exact Mass717.38
IUPAC Namepotassium;barium(2+);hexadecanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ba+2].[K+]
InChIInChI=1S/C18H36O2.C16H32O2.Ba.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);;/q;;+2;+1
InChIKeyACPWYZNDLPFQFA-UHFFFAOYSA-N
XLogP8.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.34
LogP ≤ 58.51
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

barium(2+);octadecanoic acid
CID 23045344
barium(2+);hydride;tridecanoic acid
CID 174792677
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of potassium;barium(2+);hexadecanoic acid;octadecanoic acid?
The IUPAC name of potassium;barium(2+);hexadecanoic acid;octadecanoic acid (CID 175848014) is potassium;barium(2+);hexadecanoic acid;octadecanoic acid.
What is the SMILES notation for potassium;barium(2+);hexadecanoic acid;octadecanoic acid?
The canonical SMILES for potassium;barium(2+);hexadecanoic acid;octadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Ba+2].[K+].
What is the InChIKey of potassium;barium(2+);hexadecanoic acid;octadecanoic acid?
The InChIKey is ACPWYZNDLPFQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C16H32O2.Ba.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);;/q;;+2;+1.
What are the key properties of potassium;barium(2+);hexadecanoic acid;octadecanoic acid?
potassium;barium(2+);hexadecanoic acid;octadecanoic acid has a molecular weight of 717.34 g/mol, XLogP of 8.51, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;barium(2+);hexadecanoic acid;octadecanoic acid is sourced from PubChem (CID 175848014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).