4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one

C15H21NO2 — CID 101352058

IUPAC4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one
SMILESC=CCC1(C(=O)N2CCCC2)C=C(C)CCC1=O
InChIInChI=1S/C15H21NO2/c1-3-8-15(11-12(2)6-7-13(15)17)14(18)16-9-4-5-10-16/h3,11H,1,4-10H2,2H3
InChIKeyYMBDEWHMZCEELK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.48
Rot. Bonds3

About 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one

4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one (PubChem CID 101352058) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one
PubChem CID101352058
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one
SMILESC=CCC1(C(=O)N2CCCC2)C=C(C)CCC1=O
InChIInChI=1S/C15H21NO2/c1-3-8-15(11-12(2)6-7-13(15)17)14(18)16-9-4-5-10-16/h3,11H,1,4-10H2,2H3
InChIKeyYMBDEWHMZCEELK-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
The IUPAC name of 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one (CID 101352058) is 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
The canonical SMILES for 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one is C=CCC1(C(=O)N2CCCC2)C=C(C)CCC1=O.
What is the InChIKey of 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
The InChIKey is YMBDEWHMZCEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-8-15(11-12(2)6-7-13(15)17)14(18)16-9-4-5-10-16/h3,11H,1,4-10H2,2H3.
What are the key properties of 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one is sourced from PubChem (CID 101352058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).