barium(2+);hydride;tetradecanoyl octadecanoate

C32H64BaO3 — CID 173487344

IUPACbarium(2+);hydride;tetradecanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC.[Ba+2].[H-].[H-]
InChIInChI=1S/C32H62O3.Ba.2H/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-32(34)35-31(33)29-27-25-23-21-19-14-12-10-8-6-4-2;;;/h3-30H2,1-2H3;;;/q;+2;2*-1
InChIKeyLSZCSDXXKVVBDX-UHFFFAOYSA-N
MW634.19 g/mol
LogP10.86
Rot. Bonds28

About barium(2+);hydride;tetradecanoyl octadecanoate

barium(2+);hydride;tetradecanoyl octadecanoate (PubChem CID 173487344) has the molecular formula C32H64BaO3 and a molecular weight of 634.19 g/mol. Its IUPAC name is barium(2+);hydride;tetradecanoyl octadecanoate.

Molecular Properties

Compound Namebarium(2+);hydride;tetradecanoyl octadecanoate
PubChem CID173487344
Molecular FormulaC32H64BaO3
Molecular Weight634.19 g/mol
Exact Mass634.39
IUPAC Namebarium(2+);hydride;tetradecanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC.[Ba+2].[H-].[H-]
InChIInChI=1S/C32H62O3.Ba.2H/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-32(34)35-31(33)29-27-25-23-21-19-14-12-10-8-6-4-2;;;/h3-30H2,1-2H3;;;/q;+2;2*-1
InChIKeyLSZCSDXXKVVBDX-UHFFFAOYSA-N
XLogP10.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.19
LogP ≤ 510.86
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

lithium;hydride;octadecanoyl octadecanoate
CID 173213572
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
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;ethanol
CID 157135932
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;tetradecanoyl octadecanoate?
The IUPAC name of barium(2+);hydride;tetradecanoyl octadecanoate (CID 173487344) is barium(2+);hydride;tetradecanoyl octadecanoate.
What is the SMILES notation for barium(2+);hydride;tetradecanoyl octadecanoate?
The canonical SMILES for barium(2+);hydride;tetradecanoyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;tetradecanoyl octadecanoate?
The InChIKey is LSZCSDXXKVVBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O3.Ba.2H/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-32(34)35-31(33)29-27-25-23-21-19-14-12-10-8-6-4-2;;;/h3-30H2,1-2H3;;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;tetradecanoyl octadecanoate?
barium(2+);hydride;tetradecanoyl octadecanoate has a molecular weight of 634.19 g/mol, XLogP of 10.86, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;tetradecanoyl octadecanoate is sourced from PubChem (CID 173487344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).