magnesium bis(6-hydroxyhexanoate)

C12H22MgO6 — CID 156828255

IUPACmagnesium bis(6-hydroxyhexanoate)
SMILESO=C([O-])CCCCCO.O=C([O-])CCCCCO.[Mg+2]
InChIInChI=1S/2C6H12O3.Mg/c2*7-5-3-1-2-4-6(8)9;/h2*7H,1-5H2,(H,8,9);/q;;+2/p-2
InChIKeyYTCGJLNHVYYARD-UHFFFAOYSA-L
MW286.61 g/mol
LogP-1.80
Rot. Bonds10

About magnesium bis(6-hydroxyhexanoate)

magnesium bis(6-hydroxyhexanoate) (PubChem CID 156828255) has the molecular formula C12H22MgO6 and a molecular weight of 286.61 g/mol. Its IUPAC name is magnesium bis(6-hydroxyhexanoate).

Molecular Properties

Compound Namemagnesium bis(6-hydroxyhexanoate)
PubChem CID156828255
Molecular FormulaC12H22MgO6
Molecular Weight286.61 g/mol
Exact Mass286.13
IUPAC Namemagnesium bis(6-hydroxyhexanoate)
SMILESO=C([O-])CCCCCO.O=C([O-])CCCCCO.[Mg+2]
InChIInChI=1S/2C6H12O3.Mg/c2*7-5-3-1-2-4-6(8)9;/h2*7H,1-5H2,(H,8,9);/q;;+2/p-2
InChIKeyYTCGJLNHVYYARD-UHFFFAOYSA-L
XLogP-1.80
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.61
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 173101164
CID 173101164
30-hydroxytriacontanoate
CID 71768153
tetrakis(6-hydroxyhexanoate);titanium(4+)
CID 173190701
strontium bis(6-hydroxyhexanoate)
CID 156828259
calcium;lithium;tris(18-hydroxyoctadecanoate)
CID 173343928
magnesium hexanedioate
CID 24074
tridecanedioate
CID 6994474
sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium 4-hydroxy(1,2,3,4-13C4)butanoate
CID 139025091
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
calcium decanedioate
CID 11637296

Frequently Asked Questions

What is the IUPAC name of magnesium bis(6-hydroxyhexanoate)?
The IUPAC name of magnesium bis(6-hydroxyhexanoate) (CID 156828255) is magnesium bis(6-hydroxyhexanoate).
What is the SMILES notation for magnesium bis(6-hydroxyhexanoate)?
The canonical SMILES for magnesium bis(6-hydroxyhexanoate) is O=C([O-])CCCCCO.O=C([O-])CCCCCO.[Mg+2].
What is the InChIKey of magnesium bis(6-hydroxyhexanoate)?
The InChIKey is YTCGJLNHVYYARD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H12O3.Mg/c2*7-5-3-1-2-4-6(8)9;/h2*7H,1-5H2,(H,8,9);/q;;+2/p-2.
What are the key properties of magnesium bis(6-hydroxyhexanoate)?
magnesium bis(6-hydroxyhexanoate) has a molecular weight of 286.61 g/mol, XLogP of -1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(6-hydroxyhexanoate) is sourced from PubChem (CID 156828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).