[(E,2S)-hex-3-en-2-yl] cyanate

C7H11NO — CID 135038117

IUPAC[(E,2S)-hex-3-en-2-yl] cyanate
SMILESCC/C=C/[C@H](C)OC#N
InChIInChI=1S/C7H11NO/c1-3-4-5-7(2)9-6-8/h4-5,7H,3H2,1-2H3/b5-4+/t7-/m0/s1
InChIKeyVBGDZEJEBROENN-KPJROHGDSA-N
MW125.17 g/mol
LogP1.84
Rot. Bonds3

About [(E,2S)-hex-3-en-2-yl] cyanate

[(E,2S)-hex-3-en-2-yl] cyanate (PubChem CID 135038117) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is [(E,2S)-hex-3-en-2-yl] cyanate.

Molecular Properties

Compound Name[(E,2S)-hex-3-en-2-yl] cyanate
PubChem CID135038117
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name[(E,2S)-hex-3-en-2-yl] cyanate
SMILESCC/C=C/[C@H](C)OC#N
InChIInChI=1S/C7H11NO/c1-3-4-5-7(2)9-6-8/h4-5,7H,3H2,1-2H3/b5-4+/t7-/m0/s1
InChIKeyVBGDZEJEBROENN-KPJROHGDSA-N
XLogP1.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S)-hex-3-en-2-yl] cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-hex-3-en-2-yl] cyanate?
The IUPAC name of [(E,2S)-hex-3-en-2-yl] cyanate (CID 135038117) is [(E,2S)-hex-3-en-2-yl] cyanate.
What is the SMILES notation for [(E,2S)-hex-3-en-2-yl] cyanate?
The canonical SMILES for [(E,2S)-hex-3-en-2-yl] cyanate is CC/C=C/[C@H](C)OC#N.
What is the InChIKey of [(E,2S)-hex-3-en-2-yl] cyanate?
The InChIKey is VBGDZEJEBROENN-KPJROHGDSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-4-5-7(2)9-6-8/h4-5,7H,3H2,1-2H3/b5-4+/t7-/m0/s1.
What are the key properties of [(E,2S)-hex-3-en-2-yl] cyanate?
[(E,2S)-hex-3-en-2-yl] cyanate has a molecular weight of 125.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-hex-3-en-2-yl] cyanate is sourced from PubChem (CID 135038117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).