magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide

C31H50I5MgO2V- — CID 158971601

IUPACmagnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide
SMILESC#CC(C)(O)CCC1=C(C)CCCC1(C)C.CC(=O)CCC1=C(C)CCCC1(C)C.I[I-]I.I[V]I.[C-]#C.[CH3-].[Mg+2]
InChIInChI=1S/C15H24O.C13H22O.C2H.CH3.I3.2HI.Mg.V/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2;;1-3-2;;;;/h1,16H,7-11H2,2-5H3;5-9H2,1-4H3;1H;1H3;;2*1H;;/q;;3*-1;;;2*+2/p-2
InChIKeyZJMLRBOWTRVABM-UHFFFAOYSA-L
MW1164.51 g/mol
LogP8.38
Rot. Bonds6

About magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide

magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide (PubChem CID 158971601) has the molecular formula C31H50I5MgO2V- and a molecular weight of 1164.51 g/mol. Its IUPAC name is magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide.

Molecular Properties

Compound Namemagnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide
PubChem CID158971601
Molecular FormulaC31H50I5MgO2V-
Molecular Weight1164.51 g/mol
Exact Mass1163.83
IUPAC Namemagnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide
SMILESC#CC(C)(O)CCC1=C(C)CCCC1(C)C.CC(=O)CCC1=C(C)CCCC1(C)C.I[I-]I.I[V]I.[C-]#C.[CH3-].[Mg+2]
InChIInChI=1S/C15H24O.C13H22O.C2H.CH3.I3.2HI.Mg.V/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2;;1-3-2;;;;/h1,16H,7-11H2,2-5H3;5-9H2,1-4H3;1H;1H3;;2*1H;;/q;;3*-1;;;2*+2/p-2
InChIKeyZJMLRBOWTRVABM-UHFFFAOYSA-L
XLogP8.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.51
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide?
The IUPAC name of magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide (CID 158971601) is magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide.
What is the SMILES notation for magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide?
The canonical SMILES for magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide is C#CC(C)(O)CCC1=C(C)CCCC1(C)C.CC(=O)CCC1=C(C)CCCC1(C)C.I[I-]I.I[V]I.[C-]#C.[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide?
The InChIKey is ZJMLRBOWTRVABM-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H24O.C13H22O.C2H.CH3.I3.2HI.Mg.V/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2;;1-3-2;;;;/h1,16H,7-11H2,2-5H3;5-9H2,1-4H3;1H;1H3;;2*1H;;/q;;3*-1;;;2*+2/p-2.
What are the key properties of magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide?
magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide has a molecular weight of 1164.51 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide is sourced from PubChem (CID 158971601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).