(E)-1-isocyanatooctadec-1-ene

C19H35NO — CID 22555898

IUPAC(E)-1-isocyanatooctadec-1-ene
SMILESCCCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h17-18H,2-16H2,1H3/b18-17+
InChIKeyLNFGLMNYPWHFDS-ISLYRVAYSA-N
MW293.49 g/mol
LogP6.71
Rot. Bonds16

About (E)-1-isocyanatooctadec-1-ene

(E)-1-isocyanatooctadec-1-ene (PubChem CID 22555898) has the molecular formula C19H35NO and a molecular weight of 293.49 g/mol. Its IUPAC name is (E)-1-isocyanatooctadec-1-ene.

Molecular Properties

Compound Name(E)-1-isocyanatooctadec-1-ene
PubChem CID22555898
Molecular FormulaC19H35NO
Molecular Weight293.49 g/mol
Exact Mass293.27
IUPAC Name(E)-1-isocyanatooctadec-1-ene
SMILESCCCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h17-18H,2-16H2,1H3/b18-17+
InChIKeyLNFGLMNYPWHFDS-ISLYRVAYSA-N
XLogP6.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.49
LogP ≤ 56.71
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-isocyanatooctadec-1-ene?
The IUPAC name of (E)-1-isocyanatooctadec-1-ene (CID 22555898) is (E)-1-isocyanatooctadec-1-ene.
What is the SMILES notation for (E)-1-isocyanatooctadec-1-ene?
The canonical SMILES for (E)-1-isocyanatooctadec-1-ene is CCCCCCCCCCCCCCCC/C=C/N=C=O.
What is the InChIKey of (E)-1-isocyanatooctadec-1-ene?
The InChIKey is LNFGLMNYPWHFDS-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h17-18H,2-16H2,1H3/b18-17+.
What are the key properties of (E)-1-isocyanatooctadec-1-ene?
(E)-1-isocyanatooctadec-1-ene has a molecular weight of 293.49 g/mol, XLogP of 6.71, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyanatooctadec-1-ene is sourced from PubChem (CID 22555898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).