1-isocyanooctadec-9-ene

C19H35N — CID 86193330

IUPAC1-isocyanooctadec-9-ene
SMILES[C-]#[N+]CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C19H35N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h10-11H,3-9,12-19H2,1H3
InChIKeyXGMQMOOQAXUGPJ-UHFFFAOYSA-N
MW277.50 g/mol
LogP6.94
Rot. Bonds15

About 1-isocyanooctadec-9-ene

1-isocyanooctadec-9-ene (PubChem CID 86193330) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 1-isocyanooctadec-9-ene.

Molecular Properties

Compound Name1-isocyanooctadec-9-ene
PubChem CID86193330
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name1-isocyanooctadec-9-ene
SMILES[C-]#[N+]CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C19H35N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h10-11H,3-9,12-19H2,1H3
InChIKeyXGMQMOOQAXUGPJ-UHFFFAOYSA-N
XLogP6.94
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 56.94
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 1-isocyanooctadec-9-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

18-isocyanooctadeca-6,9-diene
CID 76830243
formaldehyde;1-isocyanohexane;tungsten
CID 173274635
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of 1-isocyanooctadec-9-ene?
The IUPAC name of 1-isocyanooctadec-9-ene (CID 86193330) is 1-isocyanooctadec-9-ene.
What is the SMILES notation for 1-isocyanooctadec-9-ene?
The canonical SMILES for 1-isocyanooctadec-9-ene is [C-]#[N+]CCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-isocyanooctadec-9-ene?
The InChIKey is XGMQMOOQAXUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h10-11H,3-9,12-19H2,1H3.
What are the key properties of 1-isocyanooctadec-9-ene?
1-isocyanooctadec-9-ene has a molecular weight of 277.50 g/mol, XLogP of 6.94, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanooctadec-9-ene is sourced from PubChem (CID 86193330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).