5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene

C29H53NO — CID 87854341

IUPAC5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene
SMILESCCCCCCCCC1CC=C(CCCCCCCCN=C=O)CC1CCCCCC
InChIInChI=1S/C29H53NO/c1-3-5-7-9-13-17-20-28-23-22-27(25-29(28)21-16-8-6-4-2)19-15-12-10-11-14-18-24-30-26-31/h22,28-29H,3-21,23-25H2,1-2H3
InChIKeyGXRDCGLCGKYCKL-UHFFFAOYSA-N
MW431.75 g/mol
LogP9.73
Rot. Bonds21

About 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene

5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene (PubChem CID 87854341) has the molecular formula C29H53NO and a molecular weight of 431.75 g/mol. Its IUPAC name is 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene.

Molecular Properties

Compound Name5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene
PubChem CID87854341
Molecular FormulaC29H53NO
Molecular Weight431.75 g/mol
Exact Mass431.41
IUPAC Name5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene
SMILESCCCCCCCCC1CC=C(CCCCCCCCN=C=O)CC1CCCCCC
InChIInChI=1S/C29H53NO/c1-3-5-7-9-13-17-20-28-23-22-27(25-29(28)21-16-8-6-4-2)19-15-12-10-11-14-18-24-30-26-31/h22,28-29H,3-21,23-25H2,1-2H3
InChIKeyGXRDCGLCGKYCKL-UHFFFAOYSA-N
XLogP9.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1-(8-isocyanatooctyl)-4-octylcyclohexene?
The IUPAC name of 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene (CID 87854341) is 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene.
What is the SMILES notation for 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene?
The canonical SMILES for 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene is CCCCCCCCC1CC=C(CCCCCCCCN=C=O)CC1CCCCCC.
What is the InChIKey of 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene?
The InChIKey is GXRDCGLCGKYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO/c1-3-5-7-9-13-17-20-28-23-22-27(25-29(28)21-16-8-6-4-2)19-15-12-10-11-14-18-24-30-26-31/h22,28-29H,3-21,23-25H2,1-2H3.
What are the key properties of 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene?
5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene has a molecular weight of 431.75 g/mol, XLogP of 9.73, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene is sourced from PubChem (CID 87854341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).