magnesium 2-tert-butyl-2-undecylpropanedioate

C18H32MgO4 — CID 153423754

IUPACmagnesium 2-tert-butyl-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)(C)C.[Mg+2]
InChIInChI=1S/C18H34O4.Mg/c1-5-6-7-8-9-10-11-12-13-14-18(15(19)20,16(21)22)17(2,3)4;/h5-14H2,1-4H3,(H,19,20)(H,21,22);/q;+2/p-2
InChIKeySYJFJBIBONNOBP-UHFFFAOYSA-L
MW336.76 g/mol
LogP2.06
Rot. Bonds12

About magnesium 2-tert-butyl-2-undecylpropanedioate

magnesium 2-tert-butyl-2-undecylpropanedioate (PubChem CID 153423754) has the molecular formula C18H32MgO4 and a molecular weight of 336.76 g/mol. Its IUPAC name is magnesium 2-tert-butyl-2-undecylpropanedioate.

Molecular Properties

Compound Namemagnesium 2-tert-butyl-2-undecylpropanedioate
PubChem CID153423754
Molecular FormulaC18H32MgO4
Molecular Weight336.76 g/mol
Exact Mass336.22
IUPAC Namemagnesium 2-tert-butyl-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)(C)C.[Mg+2]
InChIInChI=1S/C18H34O4.Mg/c1-5-6-7-8-9-10-11-12-13-14-18(15(19)20,16(21)22)17(2,3)4;/h5-14H2,1-4H3,(H,19,20)(H,21,22);/q;+2/p-2
InChIKeySYJFJBIBONNOBP-UHFFFAOYSA-L
XLogP2.06
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
lithium;sodium;2-tert-butyl-2-pentylpropanedioate
CID 139411371
2-tert-butyl-2-decylpropanedioic acid
CID 139411114
lithium;potassium;2-tert-butyl-2-propylpropanedioate
CID 139411179
2-hexyl-2-methylpentadecanoate
CID 57350898
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium 2,2-didodecylpropanedioate
CID 153423845
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
copper(1+);2,2-dimethylheptanoate
CID 159491834

Frequently Asked Questions

What is the IUPAC name of magnesium 2-tert-butyl-2-undecylpropanedioate?
The IUPAC name of magnesium 2-tert-butyl-2-undecylpropanedioate (CID 153423754) is magnesium 2-tert-butyl-2-undecylpropanedioate.
What is the SMILES notation for magnesium 2-tert-butyl-2-undecylpropanedioate?
The canonical SMILES for magnesium 2-tert-butyl-2-undecylpropanedioate is CCCCCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(C)(C)C.[Mg+2].
What is the InChIKey of magnesium 2-tert-butyl-2-undecylpropanedioate?
The InChIKey is SYJFJBIBONNOBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34O4.Mg/c1-5-6-7-8-9-10-11-12-13-14-18(15(19)20,16(21)22)17(2,3)4;/h5-14H2,1-4H3,(H,19,20)(H,21,22);/q;+2/p-2.
What are the key properties of magnesium 2-tert-butyl-2-undecylpropanedioate?
magnesium 2-tert-butyl-2-undecylpropanedioate has a molecular weight of 336.76 g/mol, XLogP of 2.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-tert-butyl-2-undecylpropanedioate is sourced from PubChem (CID 153423754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).