barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol

C19H42BaO5 — CID 174723192

IUPACbarium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.[Ba+2].[H-].[H-]
InChIInChI=1S/C16H32O2.C3H8O3.Ba.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;;;/h2-15H2,1H3,(H,17,18);3-6H,1-2H2;;;/q;;+2;2*-1
InChIKeyIUANBAPYPXSQHS-UHFFFAOYSA-N
MW487.87 g/mol
LogP3.73
Rot. Bonds16

About barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol

barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol (PubChem CID 174723192) has the molecular formula C19H42BaO5 and a molecular weight of 487.87 g/mol. Its IUPAC name is barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol.

Molecular Properties

Compound Namebarium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol
PubChem CID174723192
Molecular FormulaC19H42BaO5
Molecular Weight487.87 g/mol
Exact Mass488.21
IUPAC Namebarium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.[Ba+2].[H-].[H-]
InChIInChI=1S/C16H32O2.C3H8O3.Ba.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;;;/h2-15H2,1H3,(H,17,18);3-6H,1-2H2;;;/q;;+2;2*-1
InChIKeyIUANBAPYPXSQHS-UHFFFAOYSA-N
XLogP3.73
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719

Frequently Asked Questions

What is the IUPAC name of barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol?
The IUPAC name of barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol (CID 174723192) is barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol.
What is the SMILES notation for barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol?
The canonical SMILES for barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol is CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol?
The InChIKey is IUANBAPYPXSQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C3H8O3.Ba.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;;;/h2-15H2,1H3,(H,17,18);3-6H,1-2H2;;;/q;;+2;2*-1.
What are the key properties of barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol?
barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol has a molecular weight of 487.87 g/mol, XLogP of 3.73, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hexadecanoic acid;hydride;propane-1,2,3-triol is sourced from PubChem (CID 174723192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).