2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid

C16H27NO2 — CID 54513333

IUPAC2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid
SMILESCCC1(CC)C=CCCC1(C(=O)O)C1CCNCC1
InChIInChI=1S/C16H27NO2/c1-3-15(4-2)9-5-6-10-16(15,14(18)19)13-7-11-17-12-8-13/h5,9,13,17H,3-4,6-8,10-12H2,1-2H3,(H,18,19)
InChIKeyYKRMLYVTSQLXIO-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.21
Rot. Bonds4

About 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid

2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid (PubChem CID 54513333) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid
PubChem CID54513333
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid
SMILESCCC1(CC)C=CCCC1(C(=O)O)C1CCNCC1
InChIInChI=1S/C16H27NO2/c1-3-15(4-2)9-5-6-10-16(15,14(18)19)13-7-11-17-12-8-13/h5,9,13,17H,3-4,6-8,10-12H2,1-2H3,(H,18,19)
InChIKeyYKRMLYVTSQLXIO-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
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 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid (CID 54513333) is 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid is CCC1(CC)C=CCCC1(C(=O)O)C1CCNCC1.
What is the InChIKey of 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is YKRMLYVTSQLXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-15(4-2)9-5-6-10-16(15,14(18)19)13-7-11-17-12-8-13/h5,9,13,17H,3-4,6-8,10-12H2,1-2H3,(H,18,19).
What are the key properties of 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid?
2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 265.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-1-piperidin-4-ylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54513333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).