(Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium

C10H18NO5- — CID 139596969

IUPAC(Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium
SMILESC[NH+](C)C(C)(C)CO.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C6H15NO.C4H4O4/c1-6(2,5-8)7(3)4;5-3(6)1-2-4(7)8/h8H,5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
InChIKeyRQCQIRYIZGPBET-BTJKTKAUSA-M
MW232.26 g/mol
LogP-4.06
Rot. Bonds4

About (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium

(Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium (PubChem CID 139596969) has the molecular formula C10H18NO5- and a molecular weight of 232.26 g/mol. Its IUPAC name is (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium.

Molecular Properties

Compound Name(Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium
PubChem CID139596969
Molecular FormulaC10H18NO5-
Molecular Weight232.26 g/mol
Exact Mass232.12
IUPAC Name(Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium
SMILESC[NH+](C)C(C)(C)CO.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C6H15NO.C4H4O4/c1-6(2,5-8)7(3)4;5-3(6)1-2-4(7)8/h8H,5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
InChIKeyRQCQIRYIZGPBET-BTJKTKAUSA-M
XLogP-4.06
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-4.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium?
The IUPAC name of (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium (CID 139596969) is (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium.
What is the SMILES notation for (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium?
The canonical SMILES for (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium is C[NH+](C)C(C)(C)CO.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium?
The InChIKey is RQCQIRYIZGPBET-BTJKTKAUSA-M. The full InChI is InChI=1S/C6H15NO.C4H4O4/c1-6(2,5-8)7(3)4;5-3(6)1-2-4(7)8/h8H,5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium?
(Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium has a molecular weight of 232.26 g/mol, XLogP of -4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium is sourced from PubChem (CID 139596969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).