8-isocyanooct-1-ene

C9H15N — CID 157473243

IUPAC8-isocyanooct-1-ene
SMILES[C-]#[N+]CCCCCCC=C
InChIInChI=1S/C9H15N/c1-3-4-5-6-7-8-9-10-2/h3H,1,4-9H2
InChIKeyMRSOHOMIODCZLC-UHFFFAOYSA-N
MW137.23 g/mol
LogP3.04
Rot. Bonds6

About 8-isocyanooct-1-ene

8-isocyanooct-1-ene (PubChem CID 157473243) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 8-isocyanooct-1-ene.

Molecular Properties

Compound Name8-isocyanooct-1-ene
PubChem CID157473243
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name8-isocyanooct-1-ene
SMILES[C-]#[N+]CCCCCCC=C
InChIInChI=1S/C9H15N/c1-3-4-5-6-7-8-9-10-2/h3H,1,4-9H2
InChIKeyMRSOHOMIODCZLC-UHFFFAOYSA-N
XLogP3.04
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-isocyanooct-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Isocyanohex-1-ene
CID 15845813
10-Isocyanodec-1-ene
CID 102584667
Undec-10-enyl isocyanide
CID 129858842
N-hept-6-enylacetonitrilium
CID 91460258

Frequently Asked Questions

What is the IUPAC name of 8-isocyanooct-1-ene?
The IUPAC name of 8-isocyanooct-1-ene (CID 157473243) is 8-isocyanooct-1-ene.
What is the SMILES notation for 8-isocyanooct-1-ene?
The canonical SMILES for 8-isocyanooct-1-ene is [C-]#[N+]CCCCCCC=C.
What is the InChIKey of 8-isocyanooct-1-ene?
The InChIKey is MRSOHOMIODCZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-3-4-5-6-7-8-9-10-2/h3H,1,4-9H2.
What are the key properties of 8-isocyanooct-1-ene?
8-isocyanooct-1-ene has a molecular weight of 137.23 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyanooct-1-ene is sourced from PubChem (CID 157473243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).