2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one

C13H21NO — CID 12840225

IUPAC2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC1=CCC(N2CCCC2)C(C)(C)C1=O
InChIInChI=1S/C13H21NO/c1-10-6-7-11(13(2,3)12(10)15)14-8-4-5-9-14/h6,11H,4-5,7-9H2,1-3H3
InChIKeyKDCKHSPDXMCOHL-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.40
Rot. Bonds1

About 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one

2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one (PubChem CID 12840225) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one
PubChem CID12840225
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC1=CCC(N2CCCC2)C(C)(C)C1=O
InChIInChI=1S/C13H21NO/c1-10-6-7-11(13(2,3)12(10)15)14-8-4-5-9-14/h6,11H,4-5,7-9H2,1-3H3
InChIKeyKDCKHSPDXMCOHL-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one (CID 12840225) is 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one is CC1=CCC(N2CCCC2)C(C)(C)C1=O.
What is the InChIKey of 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one?
The InChIKey is KDCKHSPDXMCOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-6-7-11(13(2,3)12(10)15)14-8-4-5-9-14/h6,11H,4-5,7-9H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one?
2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-5-pyrrolidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 12840225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).