methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate

C14H24NO2+ — CID 3143105

IUPACmethyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate
SMILESC=CCC(C=C)[N+]1(CC(=O)OC)CCCCC1
InChIInChI=1S/C14H24NO2/c1-4-9-13(5-2)15(12-14(16)17-3)10-7-6-8-11-15/h4-5,13H,1-2,6-12H2,3H3/q+1
InChIKeyKKLLLQLJMDZNJY-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.29
Rot. Bonds6

About methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate

methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate (PubChem CID 3143105) has the molecular formula C14H24NO2+ and a molecular weight of 238.35 g/mol. Its IUPAC name is methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate
PubChem CID3143105
Molecular FormulaC14H24NO2+
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Namemethyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate
SMILESC=CCC(C=C)[N+]1(CC(=O)OC)CCCCC1
InChIInChI=1S/C14H24NO2/c1-4-9-13(5-2)15(12-14(16)17-3)10-7-6-8-11-15/h4-5,13H,1-2,6-12H2,3H3/q+1
InChIKeyKKLLLQLJMDZNJY-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate (CID 3143105) is methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate is C=CCC(C=C)[N+]1(CC(=O)OC)CCCCC1.
What is the InChIKey of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate?
The InChIKey is KKLLLQLJMDZNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO2/c1-4-9-13(5-2)15(12-14(16)17-3)10-7-6-8-11-15/h4-5,13H,1-2,6-12H2,3H3/q+1.
What are the key properties of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate?
methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate has a molecular weight of 238.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 3143105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).