magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate

C11H18MgO4 — CID 70191776

IUPACmagnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate
SMILESCC(C)(C)C(C(=O)[O-])C(=O)C1CC1.C[O-].[Mg+2]
InChIInChI=1S/C10H16O3.CH3O.Mg/c1-10(2,3)7(9(12)13)8(11)6-4-5-6;1-2;/h6-7H,4-5H2,1-3H3,(H,12,13);1H3;/q;-1;+2/p-1
InChIKeyULPBRYMUKRZVNR-UHFFFAOYSA-M
MW238.57 g/mol
LogP-1.03
Rot. Bonds3

About magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate

magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate (PubChem CID 70191776) has the molecular formula C11H18MgO4 and a molecular weight of 238.57 g/mol. Its IUPAC name is magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate.

Molecular Properties

Compound Namemagnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate
PubChem CID70191776
Molecular FormulaC11H18MgO4
Molecular Weight238.57 g/mol
Exact Mass238.11
IUPAC Namemagnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate
SMILESCC(C)(C)C(C(=O)[O-])C(=O)C1CC1.C[O-].[Mg+2]
InChIInChI=1S/C10H16O3.CH3O.Mg/c1-10(2,3)7(9(12)13)8(11)6-4-5-6;1-2;/h6-7H,4-5H2,1-3H3,(H,12,13);1H3;/q;-1;+2/p-1
InChIKeyULPBRYMUKRZVNR-UHFFFAOYSA-M
XLogP-1.03
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.57
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 103456257
(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
CID 71347352
aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
CID 173033967
(2S)-1-cyclopropyl-2-hydroxypropan-1-one
CID 124679592
(2S)-2-amino-1-cyclopropyl-3-methylbutan-1-one
CID 59677798
1-cyclopropyl-2-ethyl-4,4-dimethylpentane-1,3-dione
CID 165474705
1-cyclobutyl-2-methoxy-3,3-dimethylbutan-1-one
CID 116709506
2,3,3-trimethylbutanoate
CID 18945621
2-ethoxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116710014
2-(aminomethyl)-1-cyclopropyl-3-methylbutan-1-one
CID 116574057
1-cyclopropyl-2-ethyl-4,4-difluoropentane-1,3-dione
CID 165474309
1-cyclopropyl-2,4-dimethylpentane-1,3-dione
CID 64920290

Frequently Asked Questions

What is the IUPAC name of magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate?
The IUPAC name of magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate (CID 70191776) is magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate.
What is the SMILES notation for magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate?
The canonical SMILES for magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate is CC(C)(C)C(C(=O)[O-])C(=O)C1CC1.C[O-].[Mg+2].
What is the InChIKey of magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate?
The InChIKey is ULPBRYMUKRZVNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O3.CH3O.Mg/c1-10(2,3)7(9(12)13)8(11)6-4-5-6;1-2;/h6-7H,4-5H2,1-3H3,(H,12,13);1H3;/q;-1;+2/p-1.
What are the key properties of magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate?
magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate has a molecular weight of 238.57 g/mol, XLogP of -1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate is sourced from PubChem (CID 70191776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).