magnesium bis(3-propylhexanoate)

C18H34MgO4 — CID 88756226

IUPACmagnesium bis(3-propylhexanoate)
SMILESCCCC(CCC)CC(=O)[O-].CCCC(CCC)CC(=O)[O-].[Mg+2]
InChIInChI=1S/2C9H18O2.Mg/c2*1-3-5-8(6-4-2)7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
InChIKeyAIXSPNTWIRMWAC-UHFFFAOYSA-L
MW338.77 g/mol
LogP2.30
Rot. Bonds12

About magnesium bis(3-propylhexanoate)

magnesium bis(3-propylhexanoate) (PubChem CID 88756226) has the molecular formula C18H34MgO4 and a molecular weight of 338.77 g/mol. Its IUPAC name is magnesium bis(3-propylhexanoate).

Molecular Properties

Compound Namemagnesium bis(3-propylhexanoate)
PubChem CID88756226
Molecular FormulaC18H34MgO4
Molecular Weight338.77 g/mol
Exact Mass338.23
IUPAC Namemagnesium bis(3-propylhexanoate)
SMILESCCCC(CCC)CC(=O)[O-].CCCC(CCC)CC(=O)[O-].[Mg+2]
InChIInChI=1S/2C9H18O2.Mg/c2*1-3-5-8(6-4-2)7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
InChIKeyAIXSPNTWIRMWAC-UHFFFAOYSA-L
XLogP2.30
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylhexanoate
CID 22322574
magnesium bis(5-propyloctanoate)
CID 88756232
zinc bis(3-ethylheptanoate)
CID 159696376
3-phosphonohexanoate
CID 23202234
3-(4-aminobutyl)dodecanoate
CID 21259403
2-methyl-5-propyloctan-3-one
CID 130340917
3-hydroxy-4-methylheptanoate
CID 19853472
magnesium bis(2-propylpentanoate)
CID 13327120
(3R,5R)-3,5-dimethyloctanoate;rubidium(1+)
CID 59788976
dilithium;2-oxo-3-propylpentanedioate
CID 23628472
sodium 6-propylnonanoate
CID 139616672
azanium 3-(hydroxymethyl)pentanoate
CID 140566748

Frequently Asked Questions

What is the IUPAC name of magnesium bis(3-propylhexanoate)?
The IUPAC name of magnesium bis(3-propylhexanoate) (CID 88756226) is magnesium bis(3-propylhexanoate).
What is the SMILES notation for magnesium bis(3-propylhexanoate)?
The canonical SMILES for magnesium bis(3-propylhexanoate) is CCCC(CCC)CC(=O)[O-].CCCC(CCC)CC(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(3-propylhexanoate)?
The InChIKey is AIXSPNTWIRMWAC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H18O2.Mg/c2*1-3-5-8(6-4-2)7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2.
What are the key properties of magnesium bis(3-propylhexanoate)?
magnesium bis(3-propylhexanoate) has a molecular weight of 338.77 g/mol, XLogP of 2.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(3-propylhexanoate) is sourced from PubChem (CID 88756226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).