[(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate

C13H22O3 — CID 166438205

IUPAC[(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate
SMILESCCOC(=O)OC(C)/C=C/C1CCCCC1
InChIInChI=1S/C13H22O3/c1-3-15-13(14)16-11(2)9-10-12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/b10-9+
InChIKeyKNHKQSYSCPUDHE-MDZDMXLPSA-N
MW226.32 g/mol
LogP3.68
Rot. Bonds4

About [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate

[(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate (PubChem CID 166438205) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate
PubChem CID166438205
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate
SMILESCCOC(=O)OC(C)/C=C/C1CCCCC1
InChIInChI=1S/C13H22O3/c1-3-15-13(14)16-11(2)9-10-12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/b10-9+
InChIKeyKNHKQSYSCPUDHE-MDZDMXLPSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate?
The IUPAC name of [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate (CID 166438205) is [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate.
What is the SMILES notation for [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate?
The canonical SMILES for [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate is CCOC(=O)OC(C)/C=C/C1CCCCC1.
What is the InChIKey of [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate?
The InChIKey is KNHKQSYSCPUDHE-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-15-13(14)16-11(2)9-10-12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/b10-9+.
What are the key properties of [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate?
[(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate has a molecular weight of 226.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-cyclohexylbut-3-en-2-yl] ethyl carbonate is sourced from PubChem (CID 166438205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).