(E)-1-isocyanatoicos-1-ene

C21H39NO — CID 21426874

IUPAC(E)-1-isocyanatoicos-1-ene
SMILESCCCCCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h19-20H,2-18H2,1H3/b20-19+
InChIKeyMCXZSVXVVUNQKF-FMQUCBEESA-N
MW321.55 g/mol
LogP7.49
Rot. Bonds18

About (E)-1-isocyanatoicos-1-ene

(E)-1-isocyanatoicos-1-ene (PubChem CID 21426874) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is (E)-1-isocyanatoicos-1-ene.

Molecular Properties

Compound Name(E)-1-isocyanatoicos-1-ene
PubChem CID21426874
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name(E)-1-isocyanatoicos-1-ene
SMILESCCCCCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h19-20H,2-18H2,1H3/b20-19+
InChIKeyMCXZSVXVVUNQKF-FMQUCBEESA-N
XLogP7.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 57.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-isocyanatoicos-1-ene?
The IUPAC name of (E)-1-isocyanatoicos-1-ene (CID 21426874) is (E)-1-isocyanatoicos-1-ene.
What is the SMILES notation for (E)-1-isocyanatoicos-1-ene?
The canonical SMILES for (E)-1-isocyanatoicos-1-ene is CCCCCCCCCCCCCCCCCC/C=C/N=C=O.
What is the InChIKey of (E)-1-isocyanatoicos-1-ene?
The InChIKey is MCXZSVXVVUNQKF-FMQUCBEESA-N. The full InChI is InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23/h19-20H,2-18H2,1H3/b20-19+.
What are the key properties of (E)-1-isocyanatoicos-1-ene?
(E)-1-isocyanatoicos-1-ene has a molecular weight of 321.55 g/mol, XLogP of 7.49, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyanatoicos-1-ene is sourced from PubChem (CID 21426874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).