4-hexylpiperidine-1-carboxylic acid

C12H23NO2 — CID 57096106

IUPAC4-hexylpiperidine-1-carboxylic acid
SMILESCCCCCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H23NO2/c1-2-3-4-5-6-11-7-9-13(10-8-11)12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKeyJVQNYICMLSJEJC-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.35
Rot. Bonds5

About 4-hexylpiperidine-1-carboxylic acid

4-hexylpiperidine-1-carboxylic acid (PubChem CID 57096106) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-hexylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hexylpiperidine-1-carboxylic acid
PubChem CID57096106
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-hexylpiperidine-1-carboxylic acid
SMILESCCCCCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H23NO2/c1-2-3-4-5-6-11-7-9-13(10-8-11)12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKeyJVQNYICMLSJEJC-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexylpiperidine-1-carboxylic acid?
The IUPAC name of 4-hexylpiperidine-1-carboxylic acid (CID 57096106) is 4-hexylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-hexylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-hexylpiperidine-1-carboxylic acid is CCCCCCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-hexylpiperidine-1-carboxylic acid?
The InChIKey is JVQNYICMLSJEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-3-4-5-6-11-7-9-13(10-8-11)12(14)15/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 4-hexylpiperidine-1-carboxylic acid?
4-hexylpiperidine-1-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylpiperidine-1-carboxylic acid is sourced from PubChem (CID 57096106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).