(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron

C10H17NO5 — CID 19347546

IUPAC(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron
SMILESC[N+]1(C)CCOCC1.O=C([O-])/C=C/C(=O)[O-].[H+]
InChIInChI=1S/C6H14NO.C4H4O4/c1-7(2)3-5-8-6-4-7;5-3(6)1-2-4(7)8/h3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1+
InChIKeyVRYPLFJXSSZWFK-WLHGVMLRSA-M
MW231.25 g/mol
LogP-2.75
Rot. Bonds2

About (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron

(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron (PubChem CID 19347546) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron.

Molecular Properties

Compound Name(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron
PubChem CID19347546
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron
SMILESC[N+]1(C)CCOCC1.O=C([O-])/C=C/C(=O)[O-].[H+]
InChIInChI=1S/C6H14NO.C4H4O4/c1-7(2)3-5-8-6-4-7;5-3(6)1-2-4(7)8/h3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1+
InChIKeyVRYPLFJXSSZWFK-WLHGVMLRSA-M
XLogP-2.75
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron?
The IUPAC name of (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron (CID 19347546) is (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron.
What is the SMILES notation for (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron?
The canonical SMILES for (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron is C[N+]1(C)CCOCC1.O=C([O-])/C=C/C(=O)[O-].[H+].
What is the InChIKey of (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron?
The InChIKey is VRYPLFJXSSZWFK-WLHGVMLRSA-M. The full InChI is InChI=1S/C6H14NO.C4H4O4/c1-7(2)3-5-8-6-4-7;5-3(6)1-2-4(7)8/h3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1+.
What are the key properties of (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron?
(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron has a molecular weight of 231.25 g/mol, XLogP of -2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron is sourced from PubChem (CID 19347546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).