3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene

C38H68N2O2 — CID 59381449

IUPAC3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
SMILESCCCCCCCCC1C(CCCCCC)C=CC(CCCCCCCCN=C=O)C1CCCCCCCCN=C=O
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-15-21-27-37-35(25-19-8-6-4-2)29-30-36(26-20-14-10-12-17-23-31-39-33-41)38(37)28-22-16-11-13-18-24-32-40-34-42/h29-30,35-38H,3-28,31-32H2,1-2H3
InChIKeyDBYYAEQXRJNLPD-UHFFFAOYSA-N
MW584.97 g/mol
LogP11.88
Rot. Bonds30

About 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene

3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene (PubChem CID 59381449) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene.

Molecular Properties

Compound Name3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
PubChem CID59381449
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Name3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
SMILESCCCCCCCCC1C(CCCCCC)C=CC(CCCCCCCCN=C=O)C1CCCCCCCCN=C=O
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-15-21-27-37-35(25-19-8-6-4-2)29-30-36(26-20-14-10-12-17-23-31-39-33-41)38(37)28-22-16-11-13-18-24-32-40-34-42/h29-30,35-38H,3-28,31-32H2,1-2H3
InChIKeyDBYYAEQXRJNLPD-UHFFFAOYSA-N
XLogP11.88
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 ≤ 511.88
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 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene?
The IUPAC name of 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene (CID 59381449) is 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene.
What is the SMILES notation for 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene?
The canonical SMILES for 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene is CCCCCCCCC1C(CCCCCC)C=CC(CCCCCCCCN=C=O)C1CCCCCCCCN=C=O.
What is the InChIKey of 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene?
The InChIKey is DBYYAEQXRJNLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-3-5-7-9-15-21-27-37-35(25-19-8-6-4-2)29-30-36(26-20-14-10-12-17-23-31-39-33-41)38(37)28-22-16-11-13-18-24-32-40-34-42/h29-30,35-38H,3-28,31-32H2,1-2H3.
What are the key properties of 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene?
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene has a molecular weight of 584.97 g/mol, XLogP of 11.88, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene is sourced from PubChem (CID 59381449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).