magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid

C36H74MgO5 — CID 174873714

IUPACmagnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C18H36O3.C18H36O2.Mg.2H/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);;;/q;;+2;2*-1
InChIKeyAVZKUCVEFHJFQV-UHFFFAOYSA-N
MW611.29 g/mol
LogP11.48
Rot. Bonds32

About magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid

magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid (PubChem CID 174873714) has the molecular formula C36H74MgO5 and a molecular weight of 611.29 g/mol. Its IUPAC name is magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid.

Molecular Properties

Compound Namemagnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid
PubChem CID174873714
Molecular FormulaC36H74MgO5
Molecular Weight611.29 g/mol
Exact Mass610.54
IUPAC Namemagnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C18H36O3.C18H36O2.Mg.2H/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);;;/q;;+2;2*-1
InChIKeyAVZKUCVEFHJFQV-UHFFFAOYSA-N
XLogP11.48
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.29
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;12-hydroxyoctadecanoic acid
CID 173003341
lithium;hydride;9-hydroxyoctadecanoic acid
CID 173128600
lithium;hydride;12-hydroxyoctadecanoic acid
CID 173002227
calcium;hydride;9-hydroxyoctadecanoic acid
CID 174336472
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458

Frequently Asked Questions

What is the IUPAC name of magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid?
The IUPAC name of magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid (CID 174873714) is magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid.
What is the SMILES notation for magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid?
The canonical SMILES for magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid is CCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid?
The InChIKey is AVZKUCVEFHJFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C18H36O2.Mg.2H/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);;;/q;;+2;2*-1.
What are the key properties of magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid?
magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid has a molecular weight of 611.29 g/mol, XLogP of 11.48, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;hydride;12-hydroxyoctadecanoic acid;octadecanoic acid is sourced from PubChem (CID 174873714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).