(2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one

C15H21NO — CID 14427408

IUPAC(2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one
SMILESC/C=C\CC/C=C/C=C/C(=O)N1C=CCCC1
InChIInChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9-10,12-13H,4-5,8,11,14H2,1H3/b3-2-,7-6+,12-9+
InChIKeyFEOFBIPCMIUROD-AMJQMGDOSA-N
MW231.34 g/mol
LogP3.59
Rot. Bonds5

About (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one

(2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one (PubChem CID 14427408) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one.

Molecular Properties

Compound Name(2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one
PubChem CID14427408
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one
SMILESC/C=C\CC/C=C/C=C/C(=O)N1C=CCCC1
InChIInChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9-10,12-13H,4-5,8,11,14H2,1H3/b3-2-,7-6+,12-9+
InChIKeyFEOFBIPCMIUROD-AMJQMGDOSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.59
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 (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one?
The IUPAC name of (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one (CID 14427408) is (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one.
What is the SMILES notation for (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one?
The canonical SMILES for (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one is C/C=C\CC/C=C/C=C/C(=O)N1C=CCCC1.
What is the InChIKey of (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one?
The InChIKey is FEOFBIPCMIUROD-AMJQMGDOSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9-10,12-13H,4-5,8,11,14H2,1H3/b3-2-,7-6+,12-9+.
What are the key properties of (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one?
(2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one is sourced from PubChem (CID 14427408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).