(E)-1-isocyanatoheptadec-1-ene

C18H33NO — CID 19893571

IUPAC(E)-1-isocyanatoheptadec-1-ene
SMILESCCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20/h16-17H,2-15H2,1H3/b17-16+
InChIKeyMTNRMBZLLJSOED-WUKNDPDISA-N
MW279.47 g/mol
LogP6.32
Rot. Bonds15

About (E)-1-isocyanatoheptadec-1-ene

(E)-1-isocyanatoheptadec-1-ene (PubChem CID 19893571) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is (E)-1-isocyanatoheptadec-1-ene.

Molecular Properties

Compound Name(E)-1-isocyanatoheptadec-1-ene
PubChem CID19893571
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name(E)-1-isocyanatoheptadec-1-ene
SMILESCCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20/h16-17H,2-15H2,1H3/b17-16+
InChIKeyMTNRMBZLLJSOED-WUKNDPDISA-N
XLogP6.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 56.32
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'}

Analyze (E)-1-isocyanatoheptadec-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

Frequently Asked Questions

What is the IUPAC name of (E)-1-isocyanatoheptadec-1-ene?
The IUPAC name of (E)-1-isocyanatoheptadec-1-ene (CID 19893571) is (E)-1-isocyanatoheptadec-1-ene.
What is the SMILES notation for (E)-1-isocyanatoheptadec-1-ene?
The canonical SMILES for (E)-1-isocyanatoheptadec-1-ene is CCCCCCCCCCCCCCC/C=C/N=C=O.
What is the InChIKey of (E)-1-isocyanatoheptadec-1-ene?
The InChIKey is MTNRMBZLLJSOED-WUKNDPDISA-N. The full InChI is InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20/h16-17H,2-15H2,1H3/b17-16+.
What are the key properties of (E)-1-isocyanatoheptadec-1-ene?
(E)-1-isocyanatoheptadec-1-ene has a molecular weight of 279.47 g/mol, XLogP of 6.32, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyanatoheptadec-1-ene is sourced from PubChem (CID 19893571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).