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

C14H19NO2 — CID 86010835

IUPAC2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one
SMILESC=CCC1(C(=O)N2CCCC2)C=CCCC1=O
InChIInChI=1S/C14H19NO2/c1-2-8-14(9-4-3-7-12(14)16)13(17)15-10-5-6-11-15/h2,4,9H,1,3,5-8,10-11H2
InChIKeyRZDNOFZYBXIYIT-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.09
Rot. Bonds3

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

2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one (PubChem CID 86010835) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one
PubChem CID86010835
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one
SMILESC=CCC1(C(=O)N2CCCC2)C=CCCC1=O
InChIInChI=1S/C14H19NO2/c1-2-8-14(9-4-3-7-12(14)16)13(17)15-10-5-6-11-15/h2,4,9H,1,3,5-8,10-11H2
InChIKeyRZDNOFZYBXIYIT-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.09
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 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
The IUPAC name of 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one (CID 86010835) is 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one.
What is the SMILES notation for 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
The canonical SMILES for 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one is C=CCC1(C(=O)N2CCCC2)C=CCCC1=O.
What is the InChIKey of 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
The InChIKey is RZDNOFZYBXIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-8-14(9-4-3-7-12(14)16)13(17)15-10-5-6-11-15/h2,4,9H,1,3,5-8,10-11H2.
What are the key properties of 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one?
2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-3-en-1-one is sourced from PubChem (CID 86010835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).