gallium tris((Z)-2-methylbut-2-enoate)

C15H21GaO6 — CID 175178881

IUPACgallium tris((Z)-2-methylbut-2-enoate)
SMILESC/C=C(/C)C(=O)[O-].C/C=C(/C)C(=O)[O-].C/C=C(/C)C(=O)[O-].[Ga+3]
InChIInChI=1S/3C5H8O2.Ga/c3*1-3-4(2)5(6)7;/h3*3H,1-2H3,(H,6,7);/q;;;+3/p-3/b3*4-3-;
InChIKeyFCFVQMLSJQUPEC-LNTINUHCSA-K
MW367.05 g/mol
LogP-1.27
Rot. Bonds3

About gallium tris((Z)-2-methylbut-2-enoate)

gallium tris((Z)-2-methylbut-2-enoate) (PubChem CID 175178881) has the molecular formula C15H21GaO6 and a molecular weight of 367.05 g/mol. Its IUPAC name is gallium tris((Z)-2-methylbut-2-enoate).

Molecular Properties

Compound Namegallium tris((Z)-2-methylbut-2-enoate)
PubChem CID175178881
Molecular FormulaC15H21GaO6
Molecular Weight367.05 g/mol
Exact Mass366.06
IUPAC Namegallium tris((Z)-2-methylbut-2-enoate)
SMILESC/C=C(/C)C(=O)[O-].C/C=C(/C)C(=O)[O-].C/C=C(/C)C(=O)[O-].[Ga+3]
InChIInChI=1S/3C5H8O2.Ga/c3*1-3-4(2)5(6)7;/h3*3H,1-2H3,(H,6,7);/q;;;+3/p-3/b3*4-3-;
InChIKeyFCFVQMLSJQUPEC-LNTINUHCSA-K
XLogP-1.27
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.05
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-enoate
CID 20982153
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-2-methylpent-2-enoate
CID 7006461
potassium;sodium;diacetate
CID 21470705
potassium;methanol;acetate
CID 87290228
(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
CID 22792936
bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide
CID 67203950
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
magnesium;2,4-dioxo-1H-pyrimidine-6-carboxylate;2-methylbut-2-enoate
CID 175137318

Frequently Asked Questions

What is the IUPAC name of gallium tris((Z)-2-methylbut-2-enoate)?
The IUPAC name of gallium tris((Z)-2-methylbut-2-enoate) (CID 175178881) is gallium tris((Z)-2-methylbut-2-enoate).
What is the SMILES notation for gallium tris((Z)-2-methylbut-2-enoate)?
The canonical SMILES for gallium tris((Z)-2-methylbut-2-enoate) is C/C=C(/C)C(=O)[O-].C/C=C(/C)C(=O)[O-].C/C=C(/C)C(=O)[O-].[Ga+3].
What is the InChIKey of gallium tris((Z)-2-methylbut-2-enoate)?
The InChIKey is FCFVQMLSJQUPEC-LNTINUHCSA-K. The full InChI is InChI=1S/3C5H8O2.Ga/c3*1-3-4(2)5(6)7;/h3*3H,1-2H3,(H,6,7);/q;;;+3/p-3/b3*4-3-;.
What are the key properties of gallium tris((Z)-2-methylbut-2-enoate)?
gallium tris((Z)-2-methylbut-2-enoate) has a molecular weight of 367.05 g/mol, XLogP of -1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris((Z)-2-methylbut-2-enoate) is sourced from PubChem (CID 175178881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).