2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one

C17H27NO2 — CID 788272

IUPAC2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C17H27NO2/c1-4-8-14(19)16-13(18-9-6-5-7-10-18)11-17(2,3)12-15(16)20/h4-12H2,1-3H3
InChIKeyICCWKSUYEVPQRS-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.48
Rot. Bonds4

About 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one

2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one (PubChem CID 788272) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one
PubChem CID788272
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C17H27NO2/c1-4-8-14(19)16-13(18-9-6-5-7-10-18)11-17(2,3)12-15(16)20/h4-12H2,1-3H3
InChIKeyICCWKSUYEVPQRS-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one (CID 788272) is 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one is CCCC(=O)C1=C(N2CCCCC2)CC(C)(C)CC1=O.
What is the InChIKey of 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one?
The InChIKey is ICCWKSUYEVPQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-8-14(19)16-13(18-9-6-5-7-10-18)11-17(2,3)12-15(16)20/h4-12H2,1-3H3.
What are the key properties of 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one?
2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5,5-dimethyl-3-piperidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 788272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).