1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C13H19NO — CID 726177

IUPAC1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=CC[C@H]1CC=C[C@H](CC=C)N1C(C)=O
InChIInChI=1S/C13H19NO/c1-4-7-12-9-6-10-13(8-5-2)14(12)11(3)15/h4-6,9,12-13H,1-2,7-8,10H2,3H3/t12-,13-/m0/s1
InChIKeyVGMRLIHUGUAMLX-STQMWFEESA-N
MW205.30 g/mol
LogP2.68
Rot. Bonds4

About 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 726177) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID726177
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=CC[C@H]1CC=C[C@H](CC=C)N1C(C)=O
InChIInChI=1S/C13H19NO/c1-4-7-12-9-6-10-13(8-5-2)14(12)11(3)15/h4-6,9,12-13H,1-2,7-8,10H2,3H3/t12-,13-/m0/s1
InChIKeyVGMRLIHUGUAMLX-STQMWFEESA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 726177) is 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is C=CC[C@H]1CC=C[C@H](CC=C)N1C(C)=O.
What is the InChIKey of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is VGMRLIHUGUAMLX-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO/c1-4-7-12-9-6-10-13(8-5-2)14(12)11(3)15/h4-6,9,12-13H,1-2,7-8,10H2,3H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 205.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 726177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).