1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid

C13H23NO2 — CID 165160276

IUPAC1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)/C=C/CN1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-13(2,3)7-5-9-14-8-4-6-11(10-14)12(15)16/h5,7,11H,4,6,8-10H2,1-3H3,(H,15,16)/b7-5+
InChIKeyBYQBQGXUCPAQHR-FNORWQNLSA-N
MW225.33 g/mol
LogP2.39
Rot. Bonds3

About 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid

1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid (PubChem CID 165160276) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid
PubChem CID165160276
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)/C=C/CN1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-13(2,3)7-5-9-14-8-4-6-11(10-14)12(15)16/h5,7,11H,4,6,8-10H2,1-3H3,(H,15,16)/b7-5+
InChIKeyBYQBQGXUCPAQHR-FNORWQNLSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid (CID 165160276) is 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid is CC(C)(C)/C=C/CN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid?
The InChIKey is BYQBQGXUCPAQHR-FNORWQNLSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)7-5-9-14-8-4-6-11(10-14)12(15)16/h5,7,11H,4,6,8-10H2,1-3H3,(H,15,16)/b7-5+.
What are the key properties of 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid?
1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 165160276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).