5-butyl-1,5-diisocyanatononane

C15H26N2O2 — CID 87324424

IUPAC5-butyl-1,5-diisocyanatononane
SMILESCCCCC(CCCC)(CCCCN=C=O)N=C=O
InChIInChI=1S/C15H26N2O2/c1-3-5-9-15(17-14-19,10-6-4-2)11-7-8-12-16-13-18/h3-12H2,1-2H3
InChIKeyONNFMUCTOYDTOG-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.95
Rot. Bonds12

About 5-butyl-1,5-diisocyanatononane

5-butyl-1,5-diisocyanatononane (PubChem CID 87324424) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 5-butyl-1,5-diisocyanatononane.

Molecular Properties

Compound Name5-butyl-1,5-diisocyanatononane
PubChem CID87324424
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name5-butyl-1,5-diisocyanatononane
SMILESCCCCC(CCCC)(CCCCN=C=O)N=C=O
InChIInChI=1S/C15H26N2O2/c1-3-5-9-15(17-14-19,10-6-4-2)11-7-8-12-16-13-18/h3-12H2,1-2H3
InChIKeyONNFMUCTOYDTOG-UHFFFAOYSA-N
XLogP3.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.95
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

2-butyl-2,6-diisocyanatohexanoic acid
CID 88773929
1-isocyanatodotriacontane
CID 87857577
1-isocyanatopentane;isocyanic acid
CID 88728305
6,6-diisocyanatoundecane
CID 161043518
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949
6,6-diisocyanatopentadecane
CID 141432192
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
2-isocyanato-2-methylpropane;octane
CID 19005108
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
5,6-diethyl-1,6-diisocyanatooctane
CID 23454384

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,5-diisocyanatononane?
The IUPAC name of 5-butyl-1,5-diisocyanatononane (CID 87324424) is 5-butyl-1,5-diisocyanatononane.
What is the SMILES notation for 5-butyl-1,5-diisocyanatononane?
The canonical SMILES for 5-butyl-1,5-diisocyanatononane is CCCCC(CCCC)(CCCCN=C=O)N=C=O.
What is the InChIKey of 5-butyl-1,5-diisocyanatononane?
The InChIKey is ONNFMUCTOYDTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-3-5-9-15(17-14-19,10-6-4-2)11-7-8-12-16-13-18/h3-12H2,1-2H3.
What are the key properties of 5-butyl-1,5-diisocyanatononane?
5-butyl-1,5-diisocyanatononane has a molecular weight of 266.38 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,5-diisocyanatononane is sourced from PubChem (CID 87324424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).