[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate

C13H19NO2 — CID 154687231

IUPAC[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
SMILESC=C/C=C(\C=C)OC(=O)NC1CCCCC1
InChIInChI=1S/C13H19NO2/c1-3-8-12(4-2)16-13(15)14-11-9-6-5-7-10-11/h3-4,8,11H,1-2,5-7,9-10H2,(H,14,15)/b12-8+
InChIKeySLOZGYFRUVCIRT-XYOKQWHBSA-N
MW221.30 g/mol
LogP3.30
Rot. Bonds4

About [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate

[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate (PubChem CID 154687231) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
PubChem CID154687231
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
SMILESC=C/C=C(\C=C)OC(=O)NC1CCCCC1
InChIInChI=1S/C13H19NO2/c1-3-8-12(4-2)16-13(15)14-11-9-6-5-7-10-11/h3-4,8,11H,1-2,5-7,9-10H2,(H,14,15)/b12-8+
InChIKeySLOZGYFRUVCIRT-XYOKQWHBSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate (CID 154687231) is [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate is C=C/C=C(\C=C)OC(=O)NC1CCCCC1.
What is the InChIKey of [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate?
The InChIKey is SLOZGYFRUVCIRT-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-8-12(4-2)16-13(15)14-11-9-6-5-7-10-11/h3-4,8,11H,1-2,5-7,9-10H2,(H,14,15)/b12-8+.
What are the key properties of [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate?
[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate has a molecular weight of 221.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 154687231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).