8-isocyanatooct-1-ene

C9H15NO — CID 22467711

IUPAC8-isocyanatooct-1-ene
SMILESC=CCCCCCCN=C=O
InChIInChI=1S/C9H15NO/c1-2-3-4-5-6-7-8-10-9-11/h2H,1,3-8H2
InChIKeyQRHBEIYRRNTNLD-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.46
Rot. Bonds7

About 8-isocyanatooct-1-ene

8-isocyanatooct-1-ene (PubChem CID 22467711) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 8-isocyanatooct-1-ene.

Molecular Properties

Compound Name8-isocyanatooct-1-ene
PubChem CID22467711
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name8-isocyanatooct-1-ene
SMILESC=CCCCCCCN=C=O
InChIInChI=1S/C9H15NO/c1-2-3-4-5-6-7-8-10-9-11/h2H,1,3-8H2
InChIKeyQRHBEIYRRNTNLD-UHFFFAOYSA-N
XLogP2.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 8-isocyanatooct-1-ene?
The IUPAC name of 8-isocyanatooct-1-ene (CID 22467711) is 8-isocyanatooct-1-ene.
What is the SMILES notation for 8-isocyanatooct-1-ene?
The canonical SMILES for 8-isocyanatooct-1-ene is C=CCCCCCCN=C=O.
What is the InChIKey of 8-isocyanatooct-1-ene?
The InChIKey is QRHBEIYRRNTNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-3-4-5-6-7-8-10-9-11/h2H,1,3-8H2.
What are the key properties of 8-isocyanatooct-1-ene?
8-isocyanatooct-1-ene has a molecular weight of 153.22 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyanatooct-1-ene is sourced from PubChem (CID 22467711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).