1-isocyanatooctadec-1-ene

C19H35NO — CID 54042337

IUPAC1-isocyanatooctadec-1-ene
SMILESCCCCCCCCCCCCCCCCC=CN=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
InChIKeyLNFGLMNYPWHFDS-UHFFFAOYSA-N
MW293.49 g/mol
LogP6.71
Rot. Bonds16

About 1-isocyanatooctadec-1-ene

1-isocyanatooctadec-1-ene (PubChem CID 54042337) has the molecular formula C19H35NO and a molecular weight of 293.49 g/mol. Its IUPAC name is 1-isocyanatooctadec-1-ene.

Molecular Properties

Compound Name1-isocyanatooctadec-1-ene
PubChem CID54042337
Molecular FormulaC19H35NO
Molecular Weight293.49 g/mol
Exact Mass293.27
IUPAC Name1-isocyanatooctadec-1-ene
SMILESCCCCCCCCCCCCCCCCC=CN=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
InChIKeyLNFGLMNYPWHFDS-UHFFFAOYSA-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 1-isocyanatooctadec-1-ene?
The IUPAC name of 1-isocyanatooctadec-1-ene (CID 54042337) is 1-isocyanatooctadec-1-ene.
What is the SMILES notation for 1-isocyanatooctadec-1-ene?
The canonical SMILES for 1-isocyanatooctadec-1-ene is CCCCCCCCCCCCCCCCC=CN=C=O.
What is the InChIKey of 1-isocyanatooctadec-1-ene?
The InChIKey is LNFGLMNYPWHFDS-UHFFFAOYSA-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.
What are the key properties of 1-isocyanatooctadec-1-ene?
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 1-isocyanatooctadec-1-ene is sourced from PubChem (CID 54042337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).