barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride

C7H12BaO4 — CID 173454409

IUPACbarium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
SMILESC=C(CC(=O)O)C(=O)OCC.[Ba+2].[H-].[H-]
InChIInChI=1S/C7H10O4.Ba.2H/c1-3-11-7(10)5(2)4-6(8)9;;;/h2-4H2,1H3,(H,8,9);;;/q;+2;2*-1
InChIKeyZBIYYEFHHZWGCU-UHFFFAOYSA-N
MW297.50 g/mol
LogP0.42
Rot. Bonds4

About barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride

barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride (PubChem CID 173454409) has the molecular formula C7H12BaO4 and a molecular weight of 297.50 g/mol. Its IUPAC name is barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride.

Molecular Properties

Compound Namebarium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
PubChem CID173454409
Molecular FormulaC7H12BaO4
Molecular Weight297.50 g/mol
Exact Mass297.98
IUPAC Namebarium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
SMILESC=C(CC(=O)O)C(=O)OCC.[Ba+2].[H-].[H-]
InChIInChI=1S/C7H10O4.Ba.2H/c1-3-11-7(10)5(2)4-6(8)9;;;/h2-4H2,1H3,(H,8,9);;;/q;+2;2*-1
InChIKeyZBIYYEFHHZWGCU-UHFFFAOYSA-N
XLogP0.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.50
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036

Frequently Asked Questions

What is the IUPAC name of barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride?
The IUPAC name of barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride (CID 173454409) is barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride.
What is the SMILES notation for barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride?
The canonical SMILES for barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride is C=C(CC(=O)O)C(=O)OCC.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride?
The InChIKey is ZBIYYEFHHZWGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.Ba.2H/c1-3-11-7(10)5(2)4-6(8)9;;;/h2-4H2,1H3,(H,8,9);;;/q;+2;2*-1.
What are the key properties of barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride?
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride has a molecular weight of 297.50 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride is sourced from PubChem (CID 173454409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).