1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene

C12H18O — CID 11229119

IUPAC1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
SMILESC=C/C=C(/OCC)C1=CCCCC1
InChIInChI=1S/C12H18O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,8-9H,1,4-7,10H2,2H3/b12-8+
InChIKeyZNBVDZBZDAASTR-XYOKQWHBSA-N
MW178.27 g/mol
LogP3.59
Rot. Bonds4

About 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene

1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene (PubChem CID 11229119) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene.

Molecular Properties

Compound Name1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
PubChem CID11229119
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
SMILESC=C/C=C(/OCC)C1=CCCCC1
InChIInChI=1S/C12H18O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,8-9H,1,4-7,10H2,2H3/b12-8+
InChIKeyZNBVDZBZDAASTR-XYOKQWHBSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene?
The IUPAC name of 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene (CID 11229119) is 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene.
What is the SMILES notation for 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene?
The canonical SMILES for 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene is C=C/C=C(/OCC)C1=CCCCC1.
What is the InChIKey of 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene?
The InChIKey is ZNBVDZBZDAASTR-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H18O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,8-9H,1,4-7,10H2,2H3/b12-8+.
What are the key properties of 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene?
1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene has a molecular weight of 178.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene is sourced from PubChem (CID 11229119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).