6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane

C16H29NO — CID 142863538

IUPAC6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane
SMILESC=C/C=C\C1=C(C)C(=O)CC(C)N1C.CC.CC
InChIInChI=1S/C12H17NO.2C2H6/c1-5-6-7-11-10(3)12(14)8-9(2)13(11)4;2*1-2/h5-7,9H,1,8H2,2-4H3;2*1-2H3/b7-6-;;
InChIKeyKGEVZEBCXDKIRQ-AQTVDGORSA-N
MW251.41 g/mol
LogP4.35
Rot. Bonds2

About 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane

6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane (PubChem CID 142863538) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane.

Molecular Properties

Compound Name6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane
PubChem CID142863538
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane
SMILESC=C/C=C\C1=C(C)C(=O)CC(C)N1C.CC.CC
InChIInChI=1S/C12H17NO.2C2H6/c1-5-6-7-11-10(3)12(14)8-9(2)13(11)4;2*1-2/h5-7,9H,1,8H2,2-4H3;2*1-2H3/b7-6-;;
InChIKeyKGEVZEBCXDKIRQ-AQTVDGORSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane with MolForge

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Related Compounds

1-(5-Methyl-1,2,3,8a-tetrahydroindolizin-6-yl)ethanone
CID 91664957
1,2,6-Trimethyl-3,5-diacetyl-1,2-dihydropyridine
CID 129785730
1-[(3R)-3-ethenyl-2,3-dihydroindolizin-1-yl]ethanone
CID 134950025
1-(4-methyl-7,8,9,9a-tetrahydro-6H-quinolizin-3-yl)ethanone
CID 135038619
1-(5,6-dihydro-1H-isoquinolino[2,1-b]isoquinolin-8-yl)propan-2-one
CID 19353585
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pent-4-en-1-one
CID 53857810
1-Propyl-6,7-dihydroquinolin-5-one
CID 54409466
1-Propan-2-yl-2,3,7,8-tetrahydroquinolin-4-one
CID 58715561
(6E)-6-[(Z)-but-2-enylidene]-1-cyclopropyl-2-methyl-7-methylidene-3-[(2Z)-penta-2,4-dien-2-yl]-4H-azepin-5-one
CID 89143598
3-[4-(Azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]pentane-2,4-dione
CID 91579620
1-Methyl-2,6,7,8-tetrahydroquinolin-5-one
CID 118943943
3-Methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile
CID 135128743

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane?
The IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane (CID 142863538) is 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane.
What is the SMILES notation for 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane?
The canonical SMILES for 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane is C=C/C=C\C1=C(C)C(=O)CC(C)N1C.CC.CC.
What is the InChIKey of 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane?
The InChIKey is KGEVZEBCXDKIRQ-AQTVDGORSA-N. The full InChI is InChI=1S/C12H17NO.2C2H6/c1-5-6-7-11-10(3)12(14)8-9(2)13(11)4;2*1-2/h5-7,9H,1,8H2,2-4H3;2*1-2H3/b7-6-;;.
What are the key properties of 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane?
6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane has a molecular weight of 251.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane is sourced from PubChem (CID 142863538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).