9-isocyanatodec-1-ene;isocyanatoethane

C14H24N2O2 — CID 88775937

IUPAC9-isocyanatodec-1-ene;isocyanatoethane
SMILESC=CCCCCCCC(C)N=C=O.CCN=C=O
InChIInChI=1S/C11H19NO.C3H5NO/c1-3-4-5-6-7-8-9-11(2)12-10-13;1-2-4-3-5/h3,11H,1,4-9H2,2H3;2H2,1H3
InChIKeyANOJIBJFYPECQG-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.58
Rot. Bonds9

About 9-isocyanatodec-1-ene;isocyanatoethane

9-isocyanatodec-1-ene;isocyanatoethane (PubChem CID 88775937) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 9-isocyanatodec-1-ene;isocyanatoethane.

Molecular Properties

Compound Name9-isocyanatodec-1-ene;isocyanatoethane
PubChem CID88775937
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name9-isocyanatodec-1-ene;isocyanatoethane
SMILESC=CCCCCCCC(C)N=C=O.CCN=C=O
InChIInChI=1S/C11H19NO.C3H5NO/c1-3-4-5-6-7-8-9-11(2)12-10-13;1-2-4-3-5/h3,11H,1,4-9H2,2H3;2H2,1H3
InChIKeyANOJIBJFYPECQG-UHFFFAOYSA-N
XLogP3.58
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.58
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'}

Analyze 9-isocyanatodec-1-ene;isocyanatoethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-isocyanatodec-1-ene;isocyanatoethane?
The IUPAC name of 9-isocyanatodec-1-ene;isocyanatoethane (CID 88775937) is 9-isocyanatodec-1-ene;isocyanatoethane.
What is the SMILES notation for 9-isocyanatodec-1-ene;isocyanatoethane?
The canonical SMILES for 9-isocyanatodec-1-ene;isocyanatoethane is C=CCCCCCCC(C)N=C=O.CCN=C=O.
What is the InChIKey of 9-isocyanatodec-1-ene;isocyanatoethane?
The InChIKey is ANOJIBJFYPECQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C3H5NO/c1-3-4-5-6-7-8-9-11(2)12-10-13;1-2-4-3-5/h3,11H,1,4-9H2,2H3;2H2,1H3.
What are the key properties of 9-isocyanatodec-1-ene;isocyanatoethane?
9-isocyanatodec-1-ene;isocyanatoethane has a molecular weight of 252.36 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isocyanatodec-1-ene;isocyanatoethane is sourced from PubChem (CID 88775937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).