magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)

C14H18MgO14S2 — CID 87989144

IUPACmagnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
SMILESC=CCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.C=CCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Mg+2]
InChIInChI=1S/2C7H10O7S.Mg/c2*1-2-3-14-7(10)5(4-6(8)9)15(11,12)13;/h2*2,5H,1,3-4H2,(H,8,9)(H,11,12,13);/q;;+2/p-2
InChIKeyGVRVCAKXONKRAJ-UHFFFAOYSA-L
MW498.72 g/mol
LogP-4.16
Rot. Bonds12

About magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)

magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate) (PubChem CID 87989144) has the molecular formula C14H18MgO14S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate).

Molecular Properties

Compound Namemagnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
PubChem CID87989144
Molecular FormulaC14H18MgO14S2
Molecular Weight498.72 g/mol
Exact Mass498.00
IUPAC Namemagnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
SMILESC=CCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.C=CCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Mg+2]
InChIInChI=1S/2C7H10O7S.Mg/c2*1-2-3-14-7(10)5(4-6(8)9)15(11,12)13;/h2*2,5H,1,3-4H2,(H,8,9)(H,11,12,13);/q;;+2/p-2
InChIKeyGVRVCAKXONKRAJ-UHFFFAOYSA-L
XLogP-4.16
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 5-4.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
CID 156540414
disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
CID 173370072
sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate
CID 139676672
sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate
CID 88525828
Sodium allyl dodecyl sulfosuccinate
CID 87080076
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
potassium;sodium;2-sulfobutanedioate
CID 159603821
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
butanedioic acid;cobalt(2+);2-sulfobutanedioate
CID 174521717
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
CID 173402222

Frequently Asked Questions

What is the IUPAC name of magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)?
The IUPAC name of magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate) (CID 87989144) is magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate).
What is the SMILES notation for magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)?
The canonical SMILES for magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate) is C=CCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.C=CCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Mg+2].
What is the InChIKey of magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)?
The InChIKey is GVRVCAKXONKRAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H10O7S.Mg/c2*1-2-3-14-7(10)5(4-6(8)9)15(11,12)13;/h2*2,5H,1,3-4H2,(H,8,9)(H,11,12,13);/q;;+2/p-2.
What are the key properties of magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)?
magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate) has a molecular weight of 498.72 g/mol, XLogP of -4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate) is sourced from PubChem (CID 87989144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).