(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate

C10H19NO5 — CID 71439646

IUPAC(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)C(C)(C)CO.O=C([O-])C=CC(=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)
InChIKeyRQCQIRYIZGPBET-UHFFFAOYSA-N
MW233.26 g/mol
LogP-2.72
Rot. Bonds4

About (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate

(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate (PubChem CID 71439646) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate
PubChem CID71439646
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)C(C)(C)CO.O=C([O-])C=CC(=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)
InChIKeyRQCQIRYIZGPBET-UHFFFAOYSA-N
XLogP-2.72
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-2.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate (CID 71439646) is (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate is C[NH+](C)C(C)(C)CO.O=C([O-])C=CC(=O)O.
What is the InChIKey of (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate?
The InChIKey is RQCQIRYIZGPBET-UHFFFAOYSA-N. 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).
What are the key properties of (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate?
(1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate has a molecular weight of 233.26 g/mol, XLogP of -2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 71439646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).