(7S)-1,7-diisocyanatoundecane

C13H22N2O2 — CID 89383286

IUPAC(7S)-1,7-diisocyanatoundecane
SMILESCCCC[C@@H](CCCCCCN=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-2-3-8-13(15-12-17)9-6-4-5-7-10-14-11-16/h13H,2-10H2,1H3/t13-/m0/s1
InChIKeyMZYSUMYIJFTVGX-ZDUSSCGKSA-N
MW238.33 g/mol
LogP3.17
Rot. Bonds11

About (7S)-1,7-diisocyanatoundecane

(7S)-1,7-diisocyanatoundecane (PubChem CID 89383286) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (7S)-1,7-diisocyanatoundecane.

Molecular Properties

Compound Name(7S)-1,7-diisocyanatoundecane
PubChem CID89383286
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(7S)-1,7-diisocyanatoundecane
SMILESCCCC[C@@H](CCCCCCN=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-2-3-8-13(15-12-17)9-6-4-5-7-10-14-11-16/h13H,2-10H2,1H3/t13-/m0/s1
InChIKeyMZYSUMYIJFTVGX-ZDUSSCGKSA-N
XLogP3.17
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.17
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 (7S)-1,7-diisocyanatoundecane?
The IUPAC name of (7S)-1,7-diisocyanatoundecane (CID 89383286) is (7S)-1,7-diisocyanatoundecane.
What is the SMILES notation for (7S)-1,7-diisocyanatoundecane?
The canonical SMILES for (7S)-1,7-diisocyanatoundecane is CCCC[C@@H](CCCCCCN=C=O)N=C=O.
What is the InChIKey of (7S)-1,7-diisocyanatoundecane?
The InChIKey is MZYSUMYIJFTVGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-2-3-8-13(15-12-17)9-6-4-5-7-10-14-11-16/h13H,2-10H2,1H3/t13-/m0/s1.
What are the key properties of (7S)-1,7-diisocyanatoundecane?
(7S)-1,7-diisocyanatoundecane has a molecular weight of 238.33 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1,7-diisocyanatoundecane is sourced from PubChem (CID 89383286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).