5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one

C12H21NO — CID 79069168

IUPAC5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)N1CCCC1
InChIInChI=1S/C12H21NO/c1-4-8-11(14)12(3,5-2)13-9-6-7-10-13/h4H,1,5-10H2,2-3H3
InChIKeyJJCGJBZIYPZIIV-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.40
Rot. Bonds5

About 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one

5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one (PubChem CID 79069168) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one.

Molecular Properties

Compound Name5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
PubChem CID79069168
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)N1CCCC1
InChIInChI=1S/C12H21NO/c1-4-8-11(14)12(3,5-2)13-9-6-7-10-13/h4H,1,5-10H2,2-3H3
InChIKeyJJCGJBZIYPZIIV-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one?
The IUPAC name of 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one (CID 79069168) is 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one.
What is the SMILES notation for 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one?
The canonical SMILES for 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one is C=CCC(=O)C(C)(CC)N1CCCC1.
What is the InChIKey of 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one?
The InChIKey is JJCGJBZIYPZIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-8-11(14)12(3,5-2)13-9-6-7-10-13/h4H,1,5-10H2,2-3H3.
What are the key properties of 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one?
5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one has a molecular weight of 195.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one is sourced from PubChem (CID 79069168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).