magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane

C25H44MgO5 — CID 87330887

IUPACmagnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane
SMILESCCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.[CH2-]C.[CH2-]CCC.[Mg+2]
InChIInChI=1S/C19H30O5.C4H9.C2H5.Mg/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;1-3-4-2;1-2;/h12-13H,3-11,14-15H2,1-2H3;1,3-4H2,2H3;1H2,2H3;/q;2*-1;+2
InChIKeyJQHOIQDNYJCKOK-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.80
Rot. Bonds14

About magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane

magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane (PubChem CID 87330887) has the molecular formula C25H44MgO5 and a molecular weight of 448.93 g/mol. Its IUPAC name is magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane.

Molecular Properties

Compound Namemagnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane
PubChem CID87330887
Molecular FormulaC25H44MgO5
Molecular Weight448.93 g/mol
Exact Mass448.30
IUPAC Namemagnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane
SMILESCCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.[CH2-]C.[CH2-]CCC.[Mg+2]
InChIInChI=1S/C19H30O5.C4H9.C2H5.Mg/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;1-3-4-2;1-2;/h12-13H,3-11,14-15H2,1-2H3;1,3-4H2,2H3;1H2,2H3;/q;2*-1;+2
InChIKeyJQHOIQDNYJCKOK-UHFFFAOYSA-N
XLogP5.80
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

magnesium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride;hydrochloride
CID 173191219
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;tungsten
CID 87115513
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;niobium
CID 87087523
lithium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride
CID 172997576
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethanol
CID 68583308
CID 87241923
CID 87241923
CID 88614364
CID 88614364
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane
CID 88711288
5-(propoxymethyl)-6-propyl-1,3-benzodioxole
CID 91665385
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 131714245
7-(2-butoxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260155
4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
CID 135213419

Frequently Asked Questions

What is the IUPAC name of magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane?
The IUPAC name of magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane (CID 87330887) is magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane.
What is the SMILES notation for magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane?
The canonical SMILES for magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane is CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.[CH2-]C.[CH2-]CCC.[Mg+2].
What is the InChIKey of magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane?
The InChIKey is JQHOIQDNYJCKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.C4H9.C2H5.Mg/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;1-3-4-2;1-2;/h12-13H,3-11,14-15H2,1-2H3;1,3-4H2,2H3;1H2,2H3;/q;2*-1;+2.
What are the key properties of magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane?
magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane has a molecular weight of 448.93 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane is sourced from PubChem (CID 87330887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).