4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine

C13H19NO — CID 123225478

IUPAC4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine
SMILES[H]/N=C1\C=CC(OCCCC)=C=CCC1C
InChIInChI=1S/C13H19NO/c1-3-4-10-15-12-7-5-6-11(2)13(14)9-8-12/h5,8-9,11,14H,3-4,6,10H2,1-2H3/b9-8?,14-13+
InChIKeyVQUYBKWDAQJJFQ-KGBMRERJSA-N
MW205.30 g/mol
LogP3.46
Rot. Bonds4

About 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine

4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine (PubChem CID 123225478) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine.

Molecular Properties

Compound Name4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine
PubChem CID123225478
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine
SMILES[H]/N=C1\C=CC(OCCCC)=C=CCC1C
InChIInChI=1S/C13H19NO/c1-3-4-10-15-12-7-5-6-11(2)13(14)9-8-12/h5,8-9,11,14H,3-4,6,10H2,1-2H3/b9-8?,14-13+
InChIKeyVQUYBKWDAQJJFQ-KGBMRERJSA-N
XLogP3.46
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine with MolForge

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

Launch Full Analysis

Related Compounds

(2Z)-4-cyclohexyloxy-7-methylcycloocta-2,4-dien-1-imine
CID 123478917
3-Ethoxy-7-methylcyclohepta-2,4-dien-1-imine
CID 123961817
1-(4-Ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine
CID 129035990
6-Methyl-4-propan-2-yloxycyclohexa-2,4-dien-1-imine
CID 141033733

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine?
The IUPAC name of 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine (CID 123225478) is 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine.
What is the SMILES notation for 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine?
The canonical SMILES for 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine is [H]/N=C1\C=CC(OCCCC)=C=CCC1C.
What is the InChIKey of 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine?
The InChIKey is VQUYBKWDAQJJFQ-KGBMRERJSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-4-10-15-12-7-5-6-11(2)13(14)9-8-12/h5,8-9,11,14H,3-4,6,10H2,1-2H3/b9-8?,14-13+.
What are the key properties of 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine?
4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine has a molecular weight of 205.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-8-methylcycloocta-2,4,5-trien-1-imine is sourced from PubChem (CID 123225478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).