(E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one

C21H27NO2 — CID 123425094

IUPAC(E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one
SMILESCCC/C1=N/C=C/CC(=C\C=C\C(=O)C(C)C)/C(C(C)=O)=C/C=C1
InChIInChI=1S/C21H27NO2/c1-5-9-19-12-7-13-20(17(4)23)18(11-8-15-22-19)10-6-14-21(24)16(2)3/h6-8,10,12-16H,5,9,11H2,1-4H3/b12-7?,14-6+,15-8+,18-10+,20-13+,22-19-
InChIKeyULSGTYHPFDQYNW-XBCUQAPZSA-N
MW325.45 g/mol
LogP4.92
Rot. Bonds6

About (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one

(E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one (PubChem CID 123425094) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one
PubChem CID123425094
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one
SMILESCCC/C1=N/C=C/CC(=C\C=C\C(=O)C(C)C)/C(C(C)=O)=C/C=C1
InChIInChI=1S/C21H27NO2/c1-5-9-19-12-7-13-20(17(4)23)18(11-8-15-22-19)10-6-14-21(24)16(2)3/h6-8,10,12-16H,5,9,11H2,1-4H3/b12-7?,14-6+,15-8+,18-10+,20-13+,22-19-
InChIKeyULSGTYHPFDQYNW-XBCUQAPZSA-N
XLogP4.92
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one?
The IUPAC name of (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one (CID 123425094) is (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one.
What is the SMILES notation for (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one?
The canonical SMILES for (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one is CCC/C1=N/C=C/CC(=C\C=C\C(=O)C(C)C)/C(C(C)=O)=C/C=C1.
What is the InChIKey of (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one?
The InChIKey is ULSGTYHPFDQYNW-XBCUQAPZSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-9-19-12-7-13-20(17(4)23)18(11-8-15-22-19)10-6-14-21(24)16(2)3/h6-8,10,12-16H,5,9,11H2,1-4H3/b12-7?,14-6+,15-8+,18-10+,20-13+,22-19-.
What are the key properties of (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one?
(E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one has a molecular weight of 325.45 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-6-[(2E,6Z)-6-acetyl-10-propyl-4H-azecin-5-ylidene]-2-methylhex-4-en-3-one is sourced from PubChem (CID 123425094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).