(E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium

C9H17NO4 — CID 90239573

IUPAC(E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium
SMILESCCC(C)(C)[NH3+].O=C([O-])/C=C/C(=O)[O-].[H+]
InChIInChI=1S/C5H13N.C4H4O4/c1-4-5(2,3)6;5-3(6)1-2-4(7)8/h4,6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMVZMDGLIJEIPK-WLHGVMLRSA-N
MW203.24 g/mol
LogP-2.43
Rot. Bonds3

About (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium

(E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium (PubChem CID 90239573) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium.

Molecular Properties

Compound Name(E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium
PubChem CID90239573
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium
SMILESCCC(C)(C)[NH3+].O=C([O-])/C=C/C(=O)[O-].[H+]
InChIInChI=1S/C5H13N.C4H4O4/c1-4-5(2,3)6;5-3(6)1-2-4(7)8/h4,6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMVZMDGLIJEIPK-WLHGVMLRSA-N
XLogP-2.43
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-2.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylbutan-2-ylazanium;methyl carbonate
CID 21288591
diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
triazanium;(E)-but-2-enedioate;ethanolate
CID 141132724
(E)-but-2-enedioate
CID 5460307
beryllium (Z)-but-2-enedioate
CID 140577680
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
dizinc bis(but-2-enedioate)
CID 173264948

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium?
The IUPAC name of (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium (CID 90239573) is (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium.
What is the SMILES notation for (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium?
The canonical SMILES for (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium is CCC(C)(C)[NH3+].O=C([O-])/C=C/C(=O)[O-].[H+].
What is the InChIKey of (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium?
The InChIKey is JMVZMDGLIJEIPK-WLHGVMLRSA-N. The full InChI is InChI=1S/C5H13N.C4H4O4/c1-4-5(2,3)6;5-3(6)1-2-4(7)8/h4,6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium?
(E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium has a molecular weight of 203.24 g/mol, XLogP of -2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium is sourced from PubChem (CID 90239573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).