1,2-diisocyanatooctadec-1-ene

C20H34N2O2 — CID 54288316

IUPAC1,2-diisocyanatooctadec-1-ene
SMILESCCCCCCCCCCCCCCCCC(=CN=C=O)N=C=O
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22-19-24)17-21-18-23/h17H,2-16H2,1H3
InChIKeyRVSMLOQZYHKAIX-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.37
Rot. Bonds17

About 1,2-diisocyanatooctadec-1-ene

1,2-diisocyanatooctadec-1-ene (PubChem CID 54288316) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1,2-diisocyanatooctadec-1-ene.

Molecular Properties

Compound Name1,2-diisocyanatooctadec-1-ene
PubChem CID54288316
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name1,2-diisocyanatooctadec-1-ene
SMILESCCCCCCCCCCCCCCCCC(=CN=C=O)N=C=O
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22-19-24)17-21-18-23/h17H,2-16H2,1H3
InChIKeyRVSMLOQZYHKAIX-UHFFFAOYSA-N
XLogP6.37
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanatooctadec-1-ene?
The IUPAC name of 1,2-diisocyanatooctadec-1-ene (CID 54288316) is 1,2-diisocyanatooctadec-1-ene.
What is the SMILES notation for 1,2-diisocyanatooctadec-1-ene?
The canonical SMILES for 1,2-diisocyanatooctadec-1-ene is CCCCCCCCCCCCCCCCC(=CN=C=O)N=C=O.
What is the InChIKey of 1,2-diisocyanatooctadec-1-ene?
The InChIKey is RVSMLOQZYHKAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22-19-24)17-21-18-23/h17H,2-16H2,1H3.
What are the key properties of 1,2-diisocyanatooctadec-1-ene?
1,2-diisocyanatooctadec-1-ene has a molecular weight of 334.50 g/mol, XLogP of 6.37, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatooctadec-1-ene is sourced from PubChem (CID 54288316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).