copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate

C10H17CuO6 — CID 175179984

IUPACcopper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate
SMILESC=C(C)C(=O)[O-].CCOC(=O)CC(C)=O.O.[Cu+]
InChIInChI=1S/C6H10O3.C4H6O2.Cu.H2O/c1-3-9-6(8)4-5(2)7;1-3(2)4(5)6;;/h3-4H2,1-2H3;1H2,2H3,(H,5,6);;1H2/q;;+1;/p-1
InChIKeyDTPGGKGQVIBTIV-UHFFFAOYSA-M
MW296.79 g/mol
LogP-0.99
Rot. Bonds4

About copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate

copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate (PubChem CID 175179984) has the molecular formula C10H17CuO6 and a molecular weight of 296.79 g/mol. Its IUPAC name is copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate.

Molecular Properties

Compound Namecopper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate
PubChem CID175179984
Molecular FormulaC10H17CuO6
Molecular Weight296.79 g/mol
Exact Mass296.03
IUPAC Namecopper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate
SMILESC=C(C)C(=O)[O-].CCOC(=O)CC(C)=O.O.[Cu+]
InChIInChI=1S/C6H10O3.C4H6O2.Cu.H2O/c1-3-9-6(8)4-5(2)7;1-3(2)4(5)6;;/h3-4H2,1-2H3;1H2,2H3,(H,5,6);;1H2/q;;+1;/p-1
InChIKeyDTPGGKGQVIBTIV-UHFFFAOYSA-M
XLogP-0.99
TPSA115.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate 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

chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
benzene;ethyl 3-oxobutanoate
CID 142838221
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382

Frequently Asked Questions

What is the IUPAC name of copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate?
The IUPAC name of copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate (CID 175179984) is copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate.
What is the SMILES notation for copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate?
The canonical SMILES for copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate is C=C(C)C(=O)[O-].CCOC(=O)CC(C)=O.O.[Cu+].
What is the InChIKey of copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate?
The InChIKey is DTPGGKGQVIBTIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.C4H6O2.Cu.H2O/c1-3-9-6(8)4-5(2)7;1-3(2)4(5)6;;/h3-4H2,1-2H3;1H2,2H3,(H,5,6);;1H2/q;;+1;/p-1.
What are the key properties of copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate?
copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate has a molecular weight of 296.79 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);ethyl 3-oxobutanoate;2-methylprop-2-enoate;hydrate is sourced from PubChem (CID 175179984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).