1-pyrrolidin-1-ylhept-6-en-1-one

C11H19NO — CID 86114369

IUPAC1-pyrrolidin-1-ylhept-6-en-1-one
SMILESC=CCCCCC(=O)N1CCCC1
InChIInChI=1S/C11H19NO/c1-2-3-4-5-8-11(13)12-9-6-7-10-12/h2H,1,3-10H2
InChIKeyBIQWWAGPBISMSY-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.36
Rot. Bonds5

About 1-pyrrolidin-1-ylhept-6-en-1-one

1-pyrrolidin-1-ylhept-6-en-1-one (PubChem CID 86114369) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylhept-6-en-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-ylhept-6-en-1-one
PubChem CID86114369
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-pyrrolidin-1-ylhept-6-en-1-one
SMILESC=CCCCCC(=O)N1CCCC1
InChIInChI=1S/C11H19NO/c1-2-3-4-5-8-11(13)12-9-6-7-10-12/h2H,1,3-10H2
InChIKeyBIQWWAGPBISMSY-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylhept-6-en-1-one?
The IUPAC name of 1-pyrrolidin-1-ylhept-6-en-1-one (CID 86114369) is 1-pyrrolidin-1-ylhept-6-en-1-one.
What is the SMILES notation for 1-pyrrolidin-1-ylhept-6-en-1-one?
The canonical SMILES for 1-pyrrolidin-1-ylhept-6-en-1-one is C=CCCCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylhept-6-en-1-one?
The InChIKey is BIQWWAGPBISMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-3-4-5-8-11(13)12-9-6-7-10-12/h2H,1,3-10H2.
What are the key properties of 1-pyrrolidin-1-ylhept-6-en-1-one?
1-pyrrolidin-1-ylhept-6-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylhept-6-en-1-one is sourced from PubChem (CID 86114369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).