butanoate;1-methylpiperidin-1-ium

C10H21NO2 — CID 67303574

IUPACbutanoate;1-methylpiperidin-1-ium
SMILESCCCC(=O)[O-].C[NH+]1CCCCC1
InChIInChI=1S/C6H13N.C4H8O2/c1-7-5-3-2-4-6-7;1-2-3-4(5)6/h2-6H2,1H3;2-3H2,1H3,(H,5,6)
InChIKeyYQOHGAOCKGNLTI-UHFFFAOYSA-N
MW187.28 g/mol
LogP-0.78
Rot. Bonds2

About butanoate;1-methylpiperidin-1-ium

butanoate;1-methylpiperidin-1-ium (PubChem CID 67303574) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is butanoate;1-methylpiperidin-1-ium.

Molecular Properties

Compound Namebutanoate;1-methylpiperidin-1-ium
PubChem CID67303574
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namebutanoate;1-methylpiperidin-1-ium
SMILESCCCC(=O)[O-].C[NH+]1CCCCC1
InChIInChI=1S/C6H13N.C4H8O2/c1-7-5-3-2-4-6-7;1-2-3-4(5)6/h2-6H2,1H3;2-3H2,1H3,(H,5,6)
InChIKeyYQOHGAOCKGNLTI-UHFFFAOYSA-N
XLogP-0.78
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 88777454
silver butanoate
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tetrapotassium;butanoate
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CID 19035288
butanoate;bis(rhodium(3+))
CID 173415846
butanoate;tin(4+)
CID 159447903
potassium butanoate
CID 23677461
magnesium butanoate
CID 6453218
butanoate;dicyclohexylazanium
CID 141420564
disodium;butanoate;hydroxide
CID 173219323
butanoate;silicon(4+);titanium(4+)
CID 158800899
butanoate;titanium(2+);acetate
CID 87845450

Frequently Asked Questions

What is the IUPAC name of butanoate;1-methylpiperidin-1-ium?
The IUPAC name of butanoate;1-methylpiperidin-1-ium (CID 67303574) is butanoate;1-methylpiperidin-1-ium.
What is the SMILES notation for butanoate;1-methylpiperidin-1-ium?
The canonical SMILES for butanoate;1-methylpiperidin-1-ium is CCCC(=O)[O-].C[NH+]1CCCCC1.
What is the InChIKey of butanoate;1-methylpiperidin-1-ium?
The InChIKey is YQOHGAOCKGNLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C4H8O2/c1-7-5-3-2-4-6-7;1-2-3-4(5)6/h2-6H2,1H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoate;1-methylpiperidin-1-ium?
butanoate;1-methylpiperidin-1-ium has a molecular weight of 187.28 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;1-methylpiperidin-1-ium is sourced from PubChem (CID 67303574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).