1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone

C17H23NO — CID 129091110

IUPAC1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone
SMILESCCCCCC/C=C/C1=C/C(C(C)=O)=N\C=C=CC1
InChIInChI=1S/C17H23NO/c1-3-4-5-6-7-8-11-16-12-9-10-13-18-17(14-16)15(2)19/h8-9,11,13-14H,3-7,12H2,1-2H3/b11-8+,16-14-,18-17+
InChIKeyQZPVTRCJBOACAO-RAGDMEAVSA-N
MW257.38 g/mol
LogP4.54
Rot. Bonds7

About 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone

1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone (PubChem CID 129091110) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone
PubChem CID129091110
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone
SMILESCCCCCC/C=C/C1=C/C(C(C)=O)=N\C=C=CC1
InChIInChI=1S/C17H23NO/c1-3-4-5-6-7-8-11-16-12-9-10-13-18-17(14-16)15(2)19/h8-9,11,13-14H,3-7,12H2,1-2H3/b11-8+,16-14-,18-17+
InChIKeyQZPVTRCJBOACAO-RAGDMEAVSA-N
XLogP4.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone 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 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone?
The IUPAC name of 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone (CID 129091110) is 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone.
What is the SMILES notation for 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone?
The canonical SMILES for 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone is CCCCCC/C=C/C1=C/C(C(C)=O)=N\C=C=CC1.
What is the InChIKey of 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone?
The InChIKey is QZPVTRCJBOACAO-RAGDMEAVSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-4-5-6-7-8-11-16-12-9-10-13-18-17(14-16)15(2)19/h8-9,11,13-14H,3-7,12H2,1-2H3/b11-8+,16-14-,18-17+.
What are the key properties of 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone?
1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone has a molecular weight of 257.38 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone is sourced from PubChem (CID 129091110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).