1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one

C18H27NO — CID 162999634

IUPAC1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one
SMILESCCC=CCC=CCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h3-4,6-7,10-12,15H,2,5,8-9,13-14,16-17H2,1H3
InChIKeyJMJYEEGIQCTDMB-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.41
Rot. Bonds8

About 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one

1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one (PubChem CID 162999634) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one
PubChem CID162999634
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one
SMILESCCC=CCC=CCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h3-4,6-7,10-12,15H,2,5,8-9,13-14,16-17H2,1H3
InChIKeyJMJYEEGIQCTDMB-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.41
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'}, {'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-yltetradeca-2,4,8,11-tetraen-1-one?
The IUPAC name of 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one (CID 162999634) is 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one?
The canonical SMILES for 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one is CCC=CCC=CCCC=CC=CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one?
The InChIKey is JMJYEEGIQCTDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h3-4,6-7,10-12,15H,2,5,8-9,13-14,16-17H2,1H3.
What are the key properties of 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one?
1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yltetradeca-2,4,8,11-tetraen-1-one is sourced from PubChem (CID 162999634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).