1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid

C12H22NO3+ — CID 142961314

IUPAC1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid
SMILESC=C(O)/C=C/C(=O)O.CC1CC[NH+](C)CC1
InChIInChI=1S/C7H15N.C5H6O3/c1-7-3-5-8(2)6-4-7;1-4(6)2-3-5(7)8/h7H,3-6H2,1-2H3;2-3,6H,1H2,(H,7,8)/p+1/b;3-2+
InChIKeyANETYUBRTNEAPI-ZPYUXNTASA-O
MW228.31 g/mol
LogP0.63
Rot. Bonds2

About 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid

1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid (PubChem CID 142961314) has the molecular formula C12H22NO3+ and a molecular weight of 228.31 g/mol. Its IUPAC name is 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid
PubChem CID142961314
Molecular FormulaC12H22NO3+
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid
SMILESC=C(O)/C=C/C(=O)O.CC1CC[NH+](C)CC1
InChIInChI=1S/C7H15N.C5H6O3/c1-7-3-5-8(2)6-4-7;1-4(6)2-3-5(7)8/h7H,3-6H2,1-2H3;2-3,6H,1H2,(H,7,8)/p+1/b;3-2+
InChIKeyANETYUBRTNEAPI-ZPYUXNTASA-O
XLogP0.63
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2e,4e)-5-(4-Piperidinyl)-2,4-pentadienoic acid
CID 22137601
(E)-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 62343720
(E)-but-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599349
But-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599351
5-Piperidin-4-ylpenta-2,4-dienoic acid
CID 73866836
(2E,4E)-hexa-2,4-dienoate;piperidin-1-ium
CID 130247602
(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
1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid
CID 142876154
(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium
CID 142961255
(2E,4E)-hexa-2,4-dienoic acid;piperidine
CID 173701824
Hexa-2,4-dienoic acid;piperidine
CID 173701825

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid?
The IUPAC name of 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid (CID 142961314) is 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid.
What is the SMILES notation for 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid?
The canonical SMILES for 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid is C=C(O)/C=C/C(=O)O.CC1CC[NH+](C)CC1.
What is the InChIKey of 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid?
The InChIKey is ANETYUBRTNEAPI-ZPYUXNTASA-O. The full InChI is InChI=1S/C7H15N.C5H6O3/c1-7-3-5-8(2)6-4-7;1-4(6)2-3-5(7)8/h7H,3-6H2,1-2H3;2-3,6H,1H2,(H,7,8)/p+1/b;3-2+.
What are the key properties of 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid?
1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid has a molecular weight of 228.31 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid is sourced from PubChem (CID 142961314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).