barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid

C12H22BaO4 — CID 174053288

IUPACbarium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
SMILESCCCCCCC=COC(=O)CCC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C12H20O4.Ba.2H/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;;;/h7,10H,2-6,8-9H2,1H3,(H,13,14);;;/q;+2;2*-1
InChIKeyDEEHXFYGKYOGNN-UHFFFAOYSA-N
MW367.63 g/mol
LogP2.72
Rot. Bonds9

About barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid

barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid (PubChem CID 174053288) has the molecular formula C12H22BaO4 and a molecular weight of 367.63 g/mol. Its IUPAC name is barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid.

Molecular Properties

Compound Namebarium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
PubChem CID174053288
Molecular FormulaC12H22BaO4
Molecular Weight367.63 g/mol
Exact Mass368.06
IUPAC Namebarium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
SMILESCCCCCCC=COC(=O)CCC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C12H20O4.Ba.2H/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;;;/h7,10H,2-6,8-9H2,1H3,(H,13,14);;;/q;+2;2*-1
InChIKeyDEEHXFYGKYOGNN-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
undec-1-enyl pentanoate
CID 150139235
4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury
CID 70400786
2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
CID 175185141
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid?
The IUPAC name of barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid (CID 174053288) is barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid.
What is the SMILES notation for barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid?
The canonical SMILES for barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid is CCCCCCC=COC(=O)CCC(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid?
The InChIKey is DEEHXFYGKYOGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.Ba.2H/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;;;/h7,10H,2-6,8-9H2,1H3,(H,13,14);;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid?
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid has a molecular weight of 367.63 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid is sourced from PubChem (CID 174053288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).