5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene

C38H68N2O2 — CID 23170973

IUPAC5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene
SMILESCCCCCCCCC1(CCCCCCCCN=C=O)C(CCCCCCCCN=C=O)C=CCC1CCCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-15-21-30-38(31-22-16-11-13-18-24-33-40-35-42)36(26-19-8-6-4-2)28-25-29-37(38)27-20-14-10-12-17-23-32-39-34-41/h25,29,36-37H,3-24,26-28,30-33H2,1-2H3
InChIKeyIOJPZUCHKKTLDX-UHFFFAOYSA-N
MW584.97 g/mol
LogP12.02
Rot. Bonds30

About 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene

5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene (PubChem CID 23170973) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene.

Molecular Properties

Compound Name5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene
PubChem CID23170973
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Name5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene
SMILESCCCCCCCCC1(CCCCCCCCN=C=O)C(CCCCCCCCN=C=O)C=CCC1CCCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-15-21-30-38(31-22-16-11-13-18-24-33-40-35-42)36(26-19-8-6-4-2)28-25-29-37(38)27-20-14-10-12-17-23-32-39-34-41/h25,29,36-37H,3-24,26-28,30-33H2,1-2H3
InChIKeyIOJPZUCHKKTLDX-UHFFFAOYSA-N
XLogP12.02
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 ≤ 512.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene?
The IUPAC name of 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene (CID 23170973) is 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene.
What is the SMILES notation for 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene?
The canonical SMILES for 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene is CCCCCCCCC1(CCCCCCCCN=C=O)C(CCCCCCCCN=C=O)C=CCC1CCCCCC.
What is the InChIKey of 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene?
The InChIKey is IOJPZUCHKKTLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-3-5-7-9-15-21-30-38(31-22-16-11-13-18-24-33-40-35-42)36(26-19-8-6-4-2)28-25-29-37(38)27-20-14-10-12-17-23-32-39-34-41/h25,29,36-37H,3-24,26-28,30-33H2,1-2H3.
What are the key properties of 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene?
5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene has a molecular weight of 584.97 g/mol, XLogP of 12.02, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene is sourced from PubChem (CID 23170973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).