1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid

C12H26NO4+ — CID 142876201

IUPAC1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid
SMILESCC1CC[NH+](C)CC1.CO.O=CCCC(=O)O
InChIInChI=1S/C7H15N.C4H6O3.CH4O/c1-7-3-5-8(2)6-4-7;5-3-1-2-4(6)7;1-2/h7H,3-6H2,1-2H3;3H,1-2H2,(H,6,7);2H,1H3/p+1
InChIKeyRRDADXOIVJJVNJ-UHFFFAOYSA-O
MW248.34 g/mol
LogP-0.41
Rot. Bonds3

About 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid

1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid (PubChem CID 142876201) has the molecular formula C12H26NO4+ and a molecular weight of 248.34 g/mol. Its IUPAC name is 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid.

Molecular Properties

Compound Name1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid
PubChem CID142876201
Molecular FormulaC12H26NO4+
Molecular Weight248.34 g/mol
Exact Mass248.19
IUPAC Name1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid
SMILESCC1CC[NH+](C)CC1.CO.O=CCCC(=O)O
InChIInChI=1S/C7H15N.C4H6O3.CH4O/c1-7-3-5-8(2)6-4-7;5-3-1-2-4(6)7;1-2/h7H,3-6H2,1-2H3;3H,1-2H2,(H,6,7);2H,1H3/p+1
InChIKeyRRDADXOIVJJVNJ-UHFFFAOYSA-O
XLogP-0.41
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methylcyclohexane;4-oxobutanoic acid
CID 142134690
1,4-dimethylpiperidin-1-ium acetate
CID 171571509
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CID 89310122
azane;butanedioic acid;methanol
CID 131741728
3-(4-methylcyclohexyl)sulfonylpropanoic acid
CID 10752174
1,4-dimethylpiperidine;ethane;N-methyl-4-oxobutanamide
CID 145076946
butanedioic acid;2-methyloxirane
CID 87390185
3-[4-(4-methylcyclohexyl)cyclohexyl]propanal
CID 172757928
2-(3-methyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115016227
(E)-10-oxodec-4-enoic acid
CID 6365679
fluorobenzene;4-oxobutanoic acid
CID 88636565
9,12-dioxododecanoic acid
CID 5312888

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid?
The IUPAC name of 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid (CID 142876201) is 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid.
What is the SMILES notation for 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid?
The canonical SMILES for 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid is CC1CC[NH+](C)CC1.CO.O=CCCC(=O)O.
What is the InChIKey of 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid?
The InChIKey is RRDADXOIVJJVNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15N.C4H6O3.CH4O/c1-7-3-5-8(2)6-4-7;5-3-1-2-4(6)7;1-2/h7H,3-6H2,1-2H3;3H,1-2H2,(H,6,7);2H,1H3/p+1.
What are the key properties of 1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid?
1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid has a molecular weight of 248.34 g/mol, XLogP of -0.41, 3 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;4-oxobutanoic acid is sourced from PubChem (CID 142876201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).