barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate

C26H46BaO6 — CID 161474430

IUPACbarium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCOC(=O)/C=C\C(=O)[O-].[Ba+2]
InChIInChI=1S/C18H36O2.C8H12O4.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-6-12-8(11)5-4-7(9)10;/h2-17H2,1H3,(H,19,20);4-5H,2-3,6H2,1H3,(H,9,10);/q;;+2/p-2/b;5-4-;
InChIKeyWDNGFILXWGFXJU-FXHNQCOHSA-L
MW591.98 g/mol
LogP4.25
Rot. Bonds21

About barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate

barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate (PubChem CID 161474430) has the molecular formula C26H46BaO6 and a molecular weight of 591.98 g/mol. Its IUPAC name is barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate.

Molecular Properties

Compound Namebarium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate
PubChem CID161474430
Molecular FormulaC26H46BaO6
Molecular Weight591.98 g/mol
Exact Mass592.23
IUPAC Namebarium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCOC(=O)/C=C\C(=O)[O-].[Ba+2]
InChIInChI=1S/C18H36O2.C8H12O4.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-6-12-8(11)5-4-7(9)10;/h2-17H2,1H3,(H,19,20);4-5H,2-3,6H2,1H3,(H,9,10);/q;;+2/p-2/b;5-4-;
InChIKeyWDNGFILXWGFXJU-FXHNQCOHSA-L
XLogP4.25
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.98
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate?
The IUPAC name of barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate (CID 161474430) is barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate.
What is the SMILES notation for barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate?
The canonical SMILES for barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCOC(=O)/C=C\C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate?
The InChIKey is WDNGFILXWGFXJU-FXHNQCOHSA-L. The full InChI is InChI=1S/C18H36O2.C8H12O4.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-6-12-8(11)5-4-7(9)10;/h2-17H2,1H3,(H,19,20);4-5H,2-3,6H2,1H3,(H,9,10);/q;;+2/p-2/b;5-4-;.
What are the key properties of barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate?
barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate has a molecular weight of 591.98 g/mol, XLogP of 4.25, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate is sourced from PubChem (CID 161474430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).