1-isocyanatotetradec-1-ene

C15H27NO — CID 54148146

IUPAC1-isocyanatotetradec-1-ene
SMILESCCCCCCCCCCCCC=CN=C=O
InChIInChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h13-14H,2-12H2,1H3
InChIKeyOFVCFHSALNYVQD-UHFFFAOYSA-N
MW237.39 g/mol
LogP5.15
Rot. Bonds12

About 1-isocyanatotetradec-1-ene

1-isocyanatotetradec-1-ene (PubChem CID 54148146) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-isocyanatotetradec-1-ene.

Molecular Properties

Compound Name1-isocyanatotetradec-1-ene
PubChem CID54148146
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-isocyanatotetradec-1-ene
SMILESCCCCCCCCCCCCC=CN=C=O
InChIInChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h13-14H,2-12H2,1H3
InChIKeyOFVCFHSALNYVQD-UHFFFAOYSA-N
XLogP5.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.39
LogP ≤ 55.15
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-isocyanatotetradec-1-ene?
The IUPAC name of 1-isocyanatotetradec-1-ene (CID 54148146) is 1-isocyanatotetradec-1-ene.
What is the SMILES notation for 1-isocyanatotetradec-1-ene?
The canonical SMILES for 1-isocyanatotetradec-1-ene is CCCCCCCCCCCCC=CN=C=O.
What is the InChIKey of 1-isocyanatotetradec-1-ene?
The InChIKey is OFVCFHSALNYVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h13-14H,2-12H2,1H3.
What are the key properties of 1-isocyanatotetradec-1-ene?
1-isocyanatotetradec-1-ene has a molecular weight of 237.39 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatotetradec-1-ene is sourced from PubChem (CID 54148146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).