magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate

C23H46MgO2 — CID 59050618

IUPACmagnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate
SMILESCCCCCC/C=C(/[O-])O[C@@H](CC)CCCCCCCCCCC.[CH3-].[Mg+2]
InChIInChI=1S/C22H44O2.CH3.Mg/c1-4-7-9-11-12-13-14-16-17-19-21(6-3)24-22(23)20-18-15-10-8-5-2;;/h20-21,23H,4-19H2,1-3H3;1H3;/q;-1;+2/p-1/b22-20-;;/t21-;;/m0../s1
InChIKeyDQGUAVHSHXJDND-LBCWJNAUSA-M
MW378.92 g/mol
LogP6.94
Rot. Bonds18

About magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate

magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate (PubChem CID 59050618) has the molecular formula C23H46MgO2 and a molecular weight of 378.92 g/mol. Its IUPAC name is magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate.

Molecular Properties

Compound Namemagnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate
PubChem CID59050618
Molecular FormulaC23H46MgO2
Molecular Weight378.92 g/mol
Exact Mass378.33
IUPAC Namemagnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate
SMILESCCCCCC/C=C(/[O-])O[C@@H](CC)CCCCCCCCCCC.[CH3-].[Mg+2]
InChIInChI=1S/C22H44O2.CH3.Mg/c1-4-7-9-11-12-13-14-16-17-19-21(6-3)24-22(23)20-18-15-10-8-5-2;;/h20-21,23H,4-19H2,1-3H3;1H3;/q;-1;+2/p-1/b22-20-;;/t21-;;/m0../s1
InChIKeyDQGUAVHSHXJDND-LBCWJNAUSA-M
XLogP6.94
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate?
The IUPAC name of magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate (CID 59050618) is magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate.
What is the SMILES notation for magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate?
The canonical SMILES for magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate is CCCCCC/C=C(/[O-])O[C@@H](CC)CCCCCCCCCCC.[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate?
The InChIKey is DQGUAVHSHXJDND-LBCWJNAUSA-M. The full InChI is InChI=1S/C22H44O2.CH3.Mg/c1-4-7-9-11-12-13-14-16-17-19-21(6-3)24-22(23)20-18-15-10-8-5-2;;/h20-21,23H,4-19H2,1-3H3;1H3;/q;-1;+2/p-1/b22-20-;;/t21-;;/m0../s1.
What are the key properties of magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate?
magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate has a molecular weight of 378.92 g/mol, XLogP of 6.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;(Z)-1-[(3S)-tetradecan-3-yl]oxyoct-1-en-1-olate is sourced from PubChem (CID 59050618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).