6,6-diisocyanatopentadecane

C17H30N2O2 — CID 141432192

IUPAC6,6-diisocyanatopentadecane
SMILESCCCCCCCCCC(CCCCC)(N=C=O)N=C=O
InChIInChI=1S/C17H30N2O2/c1-3-5-7-8-9-10-12-14-17(18-15-20,19-16-21)13-11-6-4-2/h3-14H2,1-2H3
InChIKeyRHXMGNPCQCQMNA-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.08
Rot. Bonds14

About 6,6-diisocyanatopentadecane

6,6-diisocyanatopentadecane (PubChem CID 141432192) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 6,6-diisocyanatopentadecane.

Molecular Properties

Compound Name6,6-diisocyanatopentadecane
PubChem CID141432192
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name6,6-diisocyanatopentadecane
SMILESCCCCCCCCCC(CCCCC)(N=C=O)N=C=O
InChIInChI=1S/C17H30N2O2/c1-3-5-7-8-9-10-12-14-17(18-15-20,19-16-21)13-11-6-4-2/h3-14H2,1-2H3
InChIKeyRHXMGNPCQCQMNA-UHFFFAOYSA-N
XLogP5.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.08
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-diisocyanatoundecane
CID 161043518
2-isocyanato-2-methylpropane;octane
CID 19005108
1,1,1,7-tetraisocyanatododecane
CID 150641098
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
5-butyl-1,5-diisocyanatononane
CID 87324424
2,2-dimethylpropane;heptane
CID 144531055
5-butyl-5-methylpentadecane
CID 174700907
tetradecane-6,6-dithiol
CID 54417735
hexacosane-11,11-dithiol
CID 91479109
triisocyanato(octadecyl)silane
CID 54338296
2-methyl-2-sulfanyldecanal
CID 154228508

Frequently Asked Questions

What is the IUPAC name of 6,6-diisocyanatopentadecane?
The IUPAC name of 6,6-diisocyanatopentadecane (CID 141432192) is 6,6-diisocyanatopentadecane.
What is the SMILES notation for 6,6-diisocyanatopentadecane?
The canonical SMILES for 6,6-diisocyanatopentadecane is CCCCCCCCCC(CCCCC)(N=C=O)N=C=O.
What is the InChIKey of 6,6-diisocyanatopentadecane?
The InChIKey is RHXMGNPCQCQMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-3-5-7-8-9-10-12-14-17(18-15-20,19-16-21)13-11-6-4-2/h3-14H2,1-2H3.
What are the key properties of 6,6-diisocyanatopentadecane?
6,6-diisocyanatopentadecane has a molecular weight of 294.44 g/mol, XLogP of 5.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diisocyanatopentadecane is sourced from PubChem (CID 141432192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).