(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one

C16H25NO — CID 50994143

IUPAC(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one
SMILESCCCCC/C=C/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+
InChIKeyJWOSQNYJGWMFTO-NRWMFWRASA-N
MW247.38 g/mol
LogP3.86
Rot. Bonds7

About (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one

(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one (PubChem CID 50994143) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one
PubChem CID50994143
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one
SMILESCCCCC/C=C/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+
InChIKeyJWOSQNYJGWMFTO-NRWMFWRASA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.86
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 (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one (CID 50994143) is (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one is CCCCC/C=C/C=C/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one?
The InChIKey is JWOSQNYJGWMFTO-NRWMFWRASA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+.
What are the key properties of (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one?
(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one is sourced from PubChem (CID 50994143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).