(3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one

C18H25NO — CID 89196939

IUPAC(3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one
SMILESC=C1/C(=C\C=C/C)C(=O)C2CCC=CC2N1CCCC
InChIInChI=1S/C18H25NO/c1-4-6-10-15-14(3)19(13-7-5-2)17-12-9-8-11-16(17)18(15)20/h4,6,9-10,12,16-17H,3,5,7-8,11,13H2,1-2H3/b6-4-,15-10+
InChIKeyTXOMQUFPSKFKKK-SAVCMJOPSA-N
MW271.40 g/mol
LogP4.02
Rot. Bonds4

About (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one

(3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one (PubChem CID 89196939) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one.

Molecular Properties

Compound Name(3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one
PubChem CID89196939
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one
SMILESC=C1/C(=C\C=C/C)C(=O)C2CCC=CC2N1CCCC
InChIInChI=1S/C18H25NO/c1-4-6-10-15-14(3)19(13-7-5-2)17-12-9-8-11-16(17)18(15)20/h4,6,9-10,12,16-17H,3,5,7-8,11,13H2,1-2H3/b6-4-,15-10+
InChIKeyTXOMQUFPSKFKKK-SAVCMJOPSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one?
The IUPAC name of (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one (CID 89196939) is (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one.
What is the SMILES notation for (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one?
The canonical SMILES for (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one is C=C1/C(=C\C=C/C)C(=O)C2CCC=CC2N1CCCC.
What is the InChIKey of (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one?
The InChIKey is TXOMQUFPSKFKKK-SAVCMJOPSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-6-10-15-14(3)19(13-7-5-2)17-12-9-8-11-16(17)18(15)20/h4,6,9-10,12,16-17H,3,5,7-8,11,13H2,1-2H3/b6-4-,15-10+.
What are the key properties of (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one?
(3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one has a molecular weight of 271.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-but-2-enylidene]-1-butyl-2-methylidene-4a,5,6,8a-tetrahydroquinolin-4-one is sourced from PubChem (CID 89196939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).