magnesium bis(2-decoxybenzoate)

C34H50MgO6 — CID 70413847

IUPACmagnesium bis(2-decoxybenzoate)
SMILESCCCCCCCCCCOc1ccccc1C(=O)[O-].CCCCCCCCCCOc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/2C17H26O3.Mg/c2*1-2-3-4-5-6-7-8-11-14-20-16-13-10-9-12-15(16)17(18)19;/h2*9-10,12-13H,2-8,11,14H2,1H3,(H,18,19);/q;;+2/p-2
InChIKeyHRVFWFDIGHRSFG-UHFFFAOYSA-L
MW579.07 g/mol
LogP6.76
Rot. Bonds22

About magnesium bis(2-decoxybenzoate)

magnesium bis(2-decoxybenzoate) (PubChem CID 70413847) has the molecular formula C34H50MgO6 and a molecular weight of 579.07 g/mol. Its IUPAC name is magnesium bis(2-decoxybenzoate).

Molecular Properties

Compound Namemagnesium bis(2-decoxybenzoate)
PubChem CID70413847
Molecular FormulaC34H50MgO6
Molecular Weight579.07 g/mol
Exact Mass578.35
IUPAC Namemagnesium bis(2-decoxybenzoate)
SMILESCCCCCCCCCCOc1ccccc1C(=O)[O-].CCCCCCCCCCOc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/2C17H26O3.Mg/c2*1-2-3-4-5-6-7-8-11-14-20-16-13-10-9-12-15(16)17(18)19;/h2*9-10,12-13H,2-8,11,14H2,1H3,(H,18,19);/q;;+2/p-2
InChIKeyHRVFWFDIGHRSFG-UHFFFAOYSA-L
XLogP6.76
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(2-butoxybenzoate)
CID 67242742
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
dodecyl 2-dodecoxybenzoate
CID 57240468
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
hexyl 2-hexoxybenzoate
CID 86163108
2-pentoxybenzoic acid;hydrochloride
CID 70416265
butyl 2-octoxybenzoate
CID 50943104
hexyl 2-butoxybenzoate
CID 70562326
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
butyl 2-nonoxybenzoate
CID 151830441
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-decoxybenzoate)?
The IUPAC name of magnesium bis(2-decoxybenzoate) (CID 70413847) is magnesium bis(2-decoxybenzoate).
What is the SMILES notation for magnesium bis(2-decoxybenzoate)?
The canonical SMILES for magnesium bis(2-decoxybenzoate) is CCCCCCCCCCOc1ccccc1C(=O)[O-].CCCCCCCCCCOc1ccccc1C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-decoxybenzoate)?
The InChIKey is HRVFWFDIGHRSFG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H26O3.Mg/c2*1-2-3-4-5-6-7-8-11-14-20-16-13-10-9-12-15(16)17(18)19;/h2*9-10,12-13H,2-8,11,14H2,1H3,(H,18,19);/q;;+2/p-2.
What are the key properties of magnesium bis(2-decoxybenzoate)?
magnesium bis(2-decoxybenzoate) has a molecular weight of 579.07 g/mol, XLogP of 6.76, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-decoxybenzoate) is sourced from PubChem (CID 70413847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).