1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane

C38H70N2O2 — CID 18459528

IUPAC1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane
SMILESCCCCCCC1CCCCC1CC(CCCCCCCCN=C=O)C(CCCCC)CCCCCCCCN=C=O
InChIInChI=1S/C38H70N2O2/c1-3-5-7-17-25-36-27-20-21-29-38(36)32-37(28-19-13-9-11-15-23-31-40-34-42)35(24-16-6-4-2)26-18-12-8-10-14-22-30-39-33-41/h35-38H,3-32H2,1-2H3
InChIKeyUDSQUNPODJJQFZ-UHFFFAOYSA-N
MW586.99 g/mol
LogP12.10
Rot. Bonds30

About 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane

1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane (PubChem CID 18459528) has the molecular formula C38H70N2O2 and a molecular weight of 586.99 g/mol. Its IUPAC name is 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane.

Molecular Properties

Compound Name1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane
PubChem CID18459528
Molecular FormulaC38H70N2O2
Molecular Weight586.99 g/mol
Exact Mass586.54
IUPAC Name1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane
SMILESCCCCCCC1CCCCC1CC(CCCCCCCCN=C=O)C(CCCCC)CCCCCCCCN=C=O
InChIInChI=1S/C38H70N2O2/c1-3-5-7-17-25-36-27-20-21-29-38(36)32-37(28-19-13-9-11-15-23-31-40-34-42)35(24-16-6-4-2)26-18-12-8-10-14-22-30-39-33-41/h35-38H,3-32H2,1-2H3
InChIKeyUDSQUNPODJJQFZ-UHFFFAOYSA-N
XLogP12.10
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 512.10
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'}

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Related Compounds

(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
CID 98048681
1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
CID 18533272
10-ethyl-1,20-diisocyanato-11-propylicosane
CID 57192790
1-isocyanatodotriacontane
CID 87857577
1-octyl-2-pentylcyclopentane
CID 170668279
1-heptyl-2-pentylcyclopentane
CID 102061725
1,2-diheptylcyclopentane
CID 102061720
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
(7S)-1,7-diisocyanatoundecane
CID 89383286
[2-(4-isocyanatobutyl)cyclohexyl] cyanate
CID 87965568

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane?
The IUPAC name of 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane (CID 18459528) is 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane.
What is the SMILES notation for 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane?
The canonical SMILES for 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane is CCCCCCC1CCCCC1CC(CCCCCCCCN=C=O)C(CCCCC)CCCCCCCCN=C=O.
What is the InChIKey of 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane?
The InChIKey is UDSQUNPODJJQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O2/c1-3-5-7-17-25-36-27-20-21-29-38(36)32-37(28-19-13-9-11-15-23-31-40-34-42)35(24-16-6-4-2)26-18-12-8-10-14-22-30-39-33-41/h35-38H,3-32H2,1-2H3.
What are the key properties of 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane?
1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane has a molecular weight of 586.99 g/mol, XLogP of 12.10, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane is sourced from PubChem (CID 18459528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).