1,11-diisocyanatoundec-1-ene

C13H20N2O2 — CID 57109810

IUPAC1,11-diisocyanatoundec-1-ene
SMILESO=C=NC=CCCCCCCCCCN=C=O
InChIInChI=1S/C13H20N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h8,10H,1-7,9,11H2
InChIKeyONCHZKDURJCRMI-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.29
Rot. Bonds11

About 1,11-diisocyanatoundec-1-ene

1,11-diisocyanatoundec-1-ene (PubChem CID 57109810) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,11-diisocyanatoundec-1-ene.

Molecular Properties

Compound Name1,11-diisocyanatoundec-1-ene
PubChem CID57109810
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1,11-diisocyanatoundec-1-ene
SMILESO=C=NC=CCCCCCCCCCN=C=O
InChIInChI=1S/C13H20N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h8,10H,1-7,9,11H2
InChIKeyONCHZKDURJCRMI-UHFFFAOYSA-N
XLogP3.29
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 1,11-diisocyanatoundec-1-ene?
The IUPAC name of 1,11-diisocyanatoundec-1-ene (CID 57109810) is 1,11-diisocyanatoundec-1-ene.
What is the SMILES notation for 1,11-diisocyanatoundec-1-ene?
The canonical SMILES for 1,11-diisocyanatoundec-1-ene is O=C=NC=CCCCCCCCCCN=C=O.
What is the InChIKey of 1,11-diisocyanatoundec-1-ene?
The InChIKey is ONCHZKDURJCRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h8,10H,1-7,9,11H2.
What are the key properties of 1,11-diisocyanatoundec-1-ene?
1,11-diisocyanatoundec-1-ene has a molecular weight of 236.31 g/mol, XLogP of 3.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-diisocyanatoundec-1-ene is sourced from PubChem (CID 57109810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).