4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one

C14H21NO — CID 139820251

IUPAC4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CN2CCCC2)=CC1=O
InChIInChI=1S/C14H21NO/c1-11-9-14(2,3)12(8-13(11)16)10-15-6-4-5-7-15/h8H,1,4-7,9-10H2,2-3H3
InChIKeyBHNKGSHLELYCRH-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.56
Rot. Bonds2

About 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one

4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one (PubChem CID 139820251) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one
PubChem CID139820251
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CN2CCCC2)=CC1=O
InChIInChI=1S/C14H21NO/c1-11-9-14(2,3)12(8-13(11)16)10-15-6-4-5-7-15/h8H,1,4-7,9-10H2,2-3H3
InChIKeyBHNKGSHLELYCRH-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one (CID 139820251) is 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one is C=C1CC(C)(C)C(CN2CCCC2)=CC1=O.
What is the InChIKey of 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is BHNKGSHLELYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11-9-14(2,3)12(8-13(11)16)10-15-6-4-5-7-15/h8H,1,4-7,9-10H2,2-3H3.
What are the key properties of 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one?
4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 219.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-3-(pyrrolidin-1-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 139820251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).