9-isocyanatodec-1-ene

C11H19NO — CID 88775938

IUPAC9-isocyanatodec-1-ene
SMILESC=CCCCCCCC(C)N=C=O
InChIInChI=1S/C11H19NO/c1-3-4-5-6-7-8-9-11(2)12-10-13/h3,11H,1,4-9H2,2H3
InChIKeyRBHCHGDQONNXGH-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.24
Rot. Bonds8

About 9-isocyanatodec-1-ene

9-isocyanatodec-1-ene (PubChem CID 88775938) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 9-isocyanatodec-1-ene.

Molecular Properties

Compound Name9-isocyanatodec-1-ene
PubChem CID88775938
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name9-isocyanatodec-1-ene
SMILESC=CCCCCCCC(C)N=C=O
InChIInChI=1S/C11H19NO/c1-3-4-5-6-7-8-9-11(2)12-10-13/h3,11H,1,4-9H2,2H3
InChIKeyRBHCHGDQONNXGH-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-isocyanatodec-1-ene?
The IUPAC name of 9-isocyanatodec-1-ene (CID 88775938) is 9-isocyanatodec-1-ene.
What is the SMILES notation for 9-isocyanatodec-1-ene?
The canonical SMILES for 9-isocyanatodec-1-ene is C=CCCCCCCC(C)N=C=O.
What is the InChIKey of 9-isocyanatodec-1-ene?
The InChIKey is RBHCHGDQONNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-4-5-6-7-8-9-11(2)12-10-13/h3,11H,1,4-9H2,2H3.
What are the key properties of 9-isocyanatodec-1-ene?
9-isocyanatodec-1-ene has a molecular weight of 181.28 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isocyanatodec-1-ene is sourced from PubChem (CID 88775938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).