1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid

C12H24NO4+ — CID 142876154

IUPAC1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid
SMILESCC1CC[NH+](C)CC1.CO.O=C/C=C/C(=O)O
InChIInChI=1S/C7H15N.C4H4O3.CH4O/c1-7-3-5-8(2)6-4-7;5-3-1-2-4(6)7;1-2/h7H,3-6H2,1-2H3;1-3H,(H,6,7);2H,1H3/p+1/b;2-1+;
InChIKeyKBVCVKIAMNOWGS-JITBQSAISA-O
MW246.33 g/mol
LogP-0.63
Rot. Bonds2

About 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid

1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid (PubChem CID 142876154) has the molecular formula C12H24NO4+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid
PubChem CID142876154
Molecular FormulaC12H24NO4+
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid
SMILESCC1CC[NH+](C)CC1.CO.O=C/C=C/C(=O)O
InChIInChI=1S/C7H15N.C4H4O3.CH4O/c1-7-3-5-8(2)6-4-7;5-3-1-2-4(6)7;1-2/h7H,3-6H2,1-2H3;1-3H,(H,6,7);2H,1H3/p+1/b;2-1+;
InChIKeyKBVCVKIAMNOWGS-JITBQSAISA-O
XLogP-0.63
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium
CID 142875794
1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid
CID 142875993
(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium
CID 142961255
1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid
CID 142961314
Butan-1-ol;but-2-enedioic acid;piperidine
CID 160043602
(E)-but-2-enedioic acid;4,4-dimethylpiperidine
CID 176314086
(E)-4-[(1-ethylpiperidin-4-yl)methylamino]but-2-enoic acid
CID 103245855
(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid
CID 103246390
(E)-4-[2-(1-methylpiperidin-4-yl)ethylamino]but-2-enoic acid
CID 103266957
(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid
CID 115237326

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid?
The IUPAC name of 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid (CID 142876154) is 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid.
What is the SMILES notation for 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid?
The canonical SMILES for 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid is CC1CC[NH+](C)CC1.CO.O=C/C=C/C(=O)O.
What is the InChIKey of 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid?
The InChIKey is KBVCVKIAMNOWGS-JITBQSAISA-O. The full InChI is InChI=1S/C7H15N.C4H4O3.CH4O/c1-7-3-5-8(2)6-4-7;5-3-1-2-4(6)7;1-2/h7H,3-6H2,1-2H3;1-3H,(H,6,7);2H,1H3/p+1/b;2-1+;.
What are the key properties of 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid?
1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid has a molecular weight of 246.33 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid is sourced from PubChem (CID 142876154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).