2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one

C14H21NO — CID 57119025

IUPAC2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(C2CCCN2)=C(C)C1=O
InChIInChI=1S/C14H21NO/c1-9-8-14(3,4)12(10(2)13(9)16)11-6-5-7-15-11/h11,15H,1,5-8H2,2-4H3
InChIKeyBHBKIHKHOZTASL-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.61
Rot. Bonds1

About 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one

2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one (PubChem CID 57119025) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one
PubChem CID57119025
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(C2CCCN2)=C(C)C1=O
InChIInChI=1S/C14H21NO/c1-9-8-14(3,4)12(10(2)13(9)16)11-6-5-7-15-11/h11,15H,1,5-8H2,2-4H3
InChIKeyBHBKIHKHOZTASL-UHFFFAOYSA-N
XLogP2.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one (CID 57119025) is 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one is C=C1CC(C)(C)C(C2CCCN2)=C(C)C1=O.
What is the InChIKey of 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one?
The InChIKey is BHBKIHKHOZTASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-9-8-14(3,4)12(10(2)13(9)16)11-6-5-7-15-11/h11,15H,1,5-8H2,2-4H3.
What are the key properties of 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one?
2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one has a molecular weight of 219.33 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6-methylidene-3-pyrrolidin-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 57119025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).