(3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine

C19H29N — CID 90995811

IUPAC(3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine
SMILESC=CCC=C(C)C(C)/C(C)=C1\C=N/C=C(CC)CCC1
InChIInChI=1S/C19H29N/c1-6-8-10-15(3)16(4)17(5)19-12-9-11-18(7-2)13-20-14-19/h6,10,13-14,16H,1,7-9,11-12H2,2-5H3/b15-10?,18-13?,19-17-,20-14-
InChIKeyZSMDFBVYSDTXIZ-COZWHKERSA-N
MW271.45 g/mol
LogP6.01
Rot. Bonds5

About (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine

(3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine (PubChem CID 90995811) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine.

Molecular Properties

Compound Name(3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine
PubChem CID90995811
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name(3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine
SMILESC=CCC=C(C)C(C)/C(C)=C1\C=N/C=C(CC)CCC1
InChIInChI=1S/C19H29N/c1-6-8-10-15(3)16(4)17(5)19-12-9-11-18(7-2)13-20-14-19/h6,10,13-14,16H,1,7-9,11-12H2,2-5H3/b15-10?,18-13?,19-17-,20-14-
InChIKeyZSMDFBVYSDTXIZ-COZWHKERSA-N
XLogP6.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine 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 (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine?
The IUPAC name of (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine (CID 90995811) is (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine.
What is the SMILES notation for (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine?
The canonical SMILES for (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine is C=CCC=C(C)C(C)/C(C)=C1\C=N/C=C(CC)CCC1.
What is the InChIKey of (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine?
The InChIKey is ZSMDFBVYSDTXIZ-COZWHKERSA-N. The full InChI is InChI=1S/C19H29N/c1-6-8-10-15(3)16(4)17(5)19-12-9-11-18(7-2)13-20-14-19/h6,10,13-14,16H,1,7-9,11-12H2,2-5H3/b15-10?,18-13?,19-17-,20-14-.
What are the key properties of (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine?
(3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine has a molecular weight of 271.45 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3,4-dimethylocta-4,7-dien-2-ylidene)-7-ethyl-5,6-dihydro-4H-azocine is sourced from PubChem (CID 90995811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).