magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide

C37H47BrMgO4 — CID 159103237

IUPACmagnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide
SMILESC#CC(=O)c1ccccc1.C#CC(O)c1ccccc1.C1CCOC1.CC.CC.CC.O=Cc1ccccc1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C9H8O.C9H6O.C7H6O.C4H8O.3C2H6.C2H.BrH.Mg/c2*1-2-9(10)8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;4*1-2;;/h1,3-7,9-10H;1,3-7H;1-6H;1-4H2;3*1-2H3;1H;1H;/q;;;;;;;-1;;+2/p-1
InChIKeyWCZBBUYNSPNHKO-UHFFFAOYSA-M
MW659.99 g/mol
LogP5.06
Rot. Bonds3

About magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide

magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide (PubChem CID 159103237) has the molecular formula C37H47BrMgO4 and a molecular weight of 659.99 g/mol. Its IUPAC name is magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide.

Molecular Properties

Compound Namemagnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide
PubChem CID159103237
Molecular FormulaC37H47BrMgO4
Molecular Weight659.99 g/mol
Exact Mass658.25
IUPAC Namemagnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide
SMILESC#CC(=O)c1ccccc1.C#CC(O)c1ccccc1.C1CCOC1.CC.CC.CC.O=Cc1ccccc1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C9H8O.C9H6O.C7H6O.C4H8O.3C2H6.C2H.BrH.Mg/c2*1-2-9(10)8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;4*1-2;;/h1,3-7,9-10H;1,3-7H;1-6H;1-4H2;3*1-2H3;1H;1H;/q;;;;;;;-1;;+2/p-1
InChIKeyWCZBBUYNSPNHKO-UHFFFAOYSA-M
XLogP5.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide?
The IUPAC name of magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide (CID 159103237) is magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide.
What is the SMILES notation for magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide?
The canonical SMILES for magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide is C#CC(=O)c1ccccc1.C#CC(O)c1ccccc1.C1CCOC1.CC.CC.CC.O=Cc1ccccc1.[Br-].[C-]#C.[Mg+2].
What is the InChIKey of magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide?
The InChIKey is WCZBBUYNSPNHKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O.C9H6O.C7H6O.C4H8O.3C2H6.C2H.BrH.Mg/c2*1-2-9(10)8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;4*1-2;;/h1,3-7,9-10H;1,3-7H;1-6H;1-4H2;3*1-2H3;1H;1H;/q;;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide?
magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide has a molecular weight of 659.99 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide is sourced from PubChem (CID 159103237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).