4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene

C38H68N2O2 — CID 20566688

IUPAC4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene
SMILESCCCCCCCCC1CC(CCCCCCCCN=C=O)=C(CCCCCCCCN=C=O)CC1CCCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-14-20-26-36-32-38(28-22-16-11-13-18-24-30-40-34-42)37(31-35(36)25-19-8-6-4-2)27-21-15-10-12-17-23-29-39-33-41/h35-36H,3-32H2,1-2H3
InChIKeyMCNHTNXLOSKPMT-UHFFFAOYSA-N
MW584.97 g/mol
LogP12.16
Rot. Bonds30

About 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene

4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene (PubChem CID 20566688) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene.

Molecular Properties

Compound Name4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene
PubChem CID20566688
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Name4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene
SMILESCCCCCCCCC1CC(CCCCCCCCN=C=O)=C(CCCCCCCCN=C=O)CC1CCCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-14-20-26-36-32-38(28-22-16-11-13-18-24-30-40-34-42)37(31-35(36)25-19-8-6-4-2)27-21-15-10-12-17-23-29-39-33-41/h35-36H,3-32H2,1-2H3
InChIKeyMCNHTNXLOSKPMT-UHFFFAOYSA-N
XLogP12.16
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene 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 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene?
The IUPAC name of 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene (CID 20566688) is 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene.
What is the SMILES notation for 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene?
The canonical SMILES for 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene is CCCCCCCCC1CC(CCCCCCCCN=C=O)=C(CCCCCCCCN=C=O)CC1CCCCCC.
What is the InChIKey of 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene?
The InChIKey is MCNHTNXLOSKPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-3-5-7-9-14-20-26-36-32-38(28-22-16-11-13-18-24-30-40-34-42)37(31-35(36)25-19-8-6-4-2)27-21-15-10-12-17-23-29-39-33-41/h35-36H,3-32H2,1-2H3.
What are the key properties of 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene?
4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene has a molecular weight of 584.97 g/mol, XLogP of 12.16, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1,2-bis(8-isocyanatooctyl)-5-octylcyclohexene is sourced from PubChem (CID 20566688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).