1-pyrrolidin-1-yldodeca-2,4-dien-1-one

C16H27NO — CID 85361471

IUPAC1-pyrrolidin-1-yldodeca-2,4-dien-1-one
SMILESCCCCCCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3
InChIKeyUAIYHWLHQSKQLW-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.08
Rot. Bonds8

About 1-pyrrolidin-1-yldodeca-2,4-dien-1-one

1-pyrrolidin-1-yldodeca-2,4-dien-1-one (PubChem CID 85361471) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-pyrrolidin-1-yldodeca-2,4-dien-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yldodeca-2,4-dien-1-one
PubChem CID85361471
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-pyrrolidin-1-yldodeca-2,4-dien-1-one
SMILESCCCCCCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3
InChIKeyUAIYHWLHQSKQLW-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yldodeca-2,4-dien-1-one?
The IUPAC name of 1-pyrrolidin-1-yldodeca-2,4-dien-1-one (CID 85361471) is 1-pyrrolidin-1-yldodeca-2,4-dien-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yldodeca-2,4-dien-1-one?
The canonical SMILES for 1-pyrrolidin-1-yldodeca-2,4-dien-1-one is CCCCCCCC=CC=CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yldodeca-2,4-dien-1-one?
The InChIKey is UAIYHWLHQSKQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3.
What are the key properties of 1-pyrrolidin-1-yldodeca-2,4-dien-1-one?
1-pyrrolidin-1-yldodeca-2,4-dien-1-one has a molecular weight of 249.40 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yldodeca-2,4-dien-1-one is sourced from PubChem (CID 85361471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).