1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene

C38H68N2O2 — CID 54123951

IUPAC1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene
SMILESCCCCCCCCC(C(C)C1=CCCCC1)C(CCCCCCCCN=C=O)C(C)CCCCCCCCN=C=O
InChIInChI=1S/C38H68N2O2/c1-4-5-6-7-13-22-29-38(35(3)36-26-19-17-20-27-36)37(28-21-14-9-11-16-24-31-40-33-42)34(2)25-18-12-8-10-15-23-30-39-32-41/h26,34-35,37-38H,4-25,27-31H2,1-3H3
InChIKeyNPQURVSUIXCXPH-UHFFFAOYSA-N
MW584.97 g/mol
LogP11.88
Rot. Bonds29

About 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene

1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene (PubChem CID 54123951) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene.

Molecular Properties

Compound Name1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene
PubChem CID54123951
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Name1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene
SMILESCCCCCCCCC(C(C)C1=CCCCC1)C(CCCCCCCCN=C=O)C(C)CCCCCCCCN=C=O
InChIInChI=1S/C38H68N2O2/c1-4-5-6-7-13-22-29-38(35(3)36-26-19-17-20-27-36)37(28-21-14-9-11-16-24-31-40-33-42)34(2)25-18-12-8-10-15-23-30-39-32-41/h26,34-35,37-38H,4-25,27-31H2,1-3H3
InChIKeyNPQURVSUIXCXPH-UHFFFAOYSA-N
XLogP11.88
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
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'}

Analyze 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene 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 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene?
The IUPAC name of 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene (CID 54123951) is 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene.
What is the SMILES notation for 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene?
The canonical SMILES for 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene is CCCCCCCCC(C(C)C1=CCCCC1)C(CCCCCCCCN=C=O)C(C)CCCCCCCCN=C=O.
What is the InChIKey of 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene?
The InChIKey is NPQURVSUIXCXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-4-5-6-7-13-22-29-38(35(3)36-26-19-17-20-27-36)37(28-21-14-9-11-16-24-31-40-33-42)34(2)25-18-12-8-10-15-23-30-39-32-41/h26,34-35,37-38H,4-25,27-31H2,1-3H3.
What are the key properties of 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene?
1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene has a molecular weight of 584.97 g/mol, XLogP of 11.88, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-isocyanato-4-(8-isocyanatooctyl)-5-methyl-3-octyltridecan-2-yl]cyclohexene is sourced from PubChem (CID 54123951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).