barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride

C8H12BaO8 — CID 175564709

IUPACbarium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C4H6O4.C4H4O4.Ba.2H/c2*5-3(6)1-2-4(7)8;;;/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);;;/q;;+2;2*-1/b;2-1-;;;
InChIKeyNNVCLVNXPQVKMZ-ZMKTYRQVSA-N
MW373.50 g/mol
LogP-0.51
Rot. Bonds5

About barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride

barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride (PubChem CID 175564709) has the molecular formula C8H12BaO8 and a molecular weight of 373.50 g/mol. Its IUPAC name is barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride.

Molecular Properties

Compound Namebarium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
PubChem CID175564709
Molecular FormulaC8H12BaO8
Molecular Weight373.50 g/mol
Exact Mass373.96
IUPAC Namebarium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C4H6O4.C4H4O4.Ba.2H/c2*5-3(6)1-2-4(7)8;;;/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);;;/q;;+2;2*-1/b;2-1-;;;
InChIKeyNNVCLVNXPQVKMZ-ZMKTYRQVSA-N
XLogP-0.51
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
but-2-enedioic acid;molecular hydrogen
CID 173032424
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
sodium;butanedioic acid;hydride;trihydrate
CID 173259329
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CID 173304011
sodium;(Z)-but-2-enedioic acid;hydride;lanthanum
CID 174878095
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid
CID 173365167
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;manganese
CID 87121555

Frequently Asked Questions

What is the IUPAC name of barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride?
The IUPAC name of barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride (CID 175564709) is barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride.
What is the SMILES notation for barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride?
The canonical SMILES for barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride is O=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride?
The InChIKey is NNVCLVNXPQVKMZ-ZMKTYRQVSA-N. The full InChI is InChI=1S/C4H6O4.C4H4O4.Ba.2H/c2*5-3(6)1-2-4(7)8;;;/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);;;/q;;+2;2*-1/b;2-1-;;;.
What are the key properties of barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride?
barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride has a molecular weight of 373.50 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride is sourced from PubChem (CID 175564709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).