6,6-diisocyanatoundecane

C13H22N2O2 — CID 161043518

IUPAC6,6-diisocyanatoundecane
SMILESCCCCCC(CCCCC)(N=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-3-5-7-9-13(14-11-16,15-12-17)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyUBEQOUWSVOOWPD-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.51
Rot. Bonds10

About 6,6-diisocyanatoundecane

6,6-diisocyanatoundecane (PubChem CID 161043518) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 6,6-diisocyanatoundecane.

Molecular Properties

Compound Name6,6-diisocyanatoundecane
PubChem CID161043518
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name6,6-diisocyanatoundecane
SMILESCCCCCC(CCCCC)(N=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-3-5-7-9-13(14-11-16,15-12-17)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyUBEQOUWSVOOWPD-UHFFFAOYSA-N
XLogP3.51
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.51
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

6,6-diisocyanatopentadecane
CID 141432192
2-isocyanato-2-methylpropane;octane
CID 19005108
5-butyl-1,5-diisocyanatononane
CID 87324424
1,1,1,7-tetraisocyanatododecane
CID 150641098
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949
undecane-6,6-dithiol
CID 154290055
13-methyl-13-octylhentriacontane
CID 173152457
11-methyl-11-nonylhenicosane
CID 19690388
hexane;molybdenum
CID 162092649
2-butyl-2,6-diisocyanatohexanoic acid
CID 88773929
3-hexoxycarbonyl-3-isocyanatononanoic acid
CID 87373943
1-chlorosulfonyloxy-1,1-diisocyanatopentane
CID 88710573

Frequently Asked Questions

What is the IUPAC name of 6,6-diisocyanatoundecane?
The IUPAC name of 6,6-diisocyanatoundecane (CID 161043518) is 6,6-diisocyanatoundecane.
What is the SMILES notation for 6,6-diisocyanatoundecane?
The canonical SMILES for 6,6-diisocyanatoundecane is CCCCCC(CCCCC)(N=C=O)N=C=O.
What is the InChIKey of 6,6-diisocyanatoundecane?
The InChIKey is UBEQOUWSVOOWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-5-7-9-13(14-11-16,15-12-17)10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 6,6-diisocyanatoundecane?
6,6-diisocyanatoundecane has a molecular weight of 238.33 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diisocyanatoundecane is sourced from PubChem (CID 161043518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).