1,8-diisocyanatooct-3-ene

C10H14N2O2 — CID 123481043

IUPAC1,8-diisocyanatooct-3-ene
SMILESO=C=NCCC=CCCCCN=C=O
InChIInChI=1S/C10H14N2O2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1,3H,2,4-8H2
InChIKeyIWYPUNDGCSBRKR-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.77
Rot. Bonds8

About 1,8-diisocyanatooct-3-ene

1,8-diisocyanatooct-3-ene (PubChem CID 123481043) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1,8-diisocyanatooct-3-ene.

Molecular Properties

Compound Name1,8-diisocyanatooct-3-ene
PubChem CID123481043
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1,8-diisocyanatooct-3-ene
SMILESO=C=NCCC=CCCCCN=C=O
InChIInChI=1S/C10H14N2O2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1,3H,2,4-8H2
InChIKeyIWYPUNDGCSBRKR-UHFFFAOYSA-N
XLogP1.77
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,8-diisocyanatooct-4-ene
CID 123748780
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
27-isocyanatoheptacosane-1-thiol
CID 87683899
1-bromo-12-isocyanatododecane
CID 88839405
1-fluoro-6-isocyanatohexane
CID 83854345
9-isocyanatononan-1-ol
CID 87686288
1-isocyanatodotriacontane
CID 87857577
13-isocyanatotridecan-1-ol
CID 87683685
1-chloro-9-isocyanatononane
CID 154333872
1-fluoro-12-isocyanatododecane
CID 171060670

Frequently Asked Questions

What is the IUPAC name of 1,8-diisocyanatooct-3-ene?
The IUPAC name of 1,8-diisocyanatooct-3-ene (CID 123481043) is 1,8-diisocyanatooct-3-ene.
What is the SMILES notation for 1,8-diisocyanatooct-3-ene?
The canonical SMILES for 1,8-diisocyanatooct-3-ene is O=C=NCCC=CCCCCN=C=O.
What is the InChIKey of 1,8-diisocyanatooct-3-ene?
The InChIKey is IWYPUNDGCSBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1,3H,2,4-8H2.
What are the key properties of 1,8-diisocyanatooct-3-ene?
1,8-diisocyanatooct-3-ene has a molecular weight of 194.23 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diisocyanatooct-3-ene is sourced from PubChem (CID 123481043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).