7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine

C14H22O2 — CID 11333540

IUPAC7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine
SMILESC=C/C=C(/OCC)C1=CCC(CC)CCO1
InChIInChI=1S/C14H22O2/c1-4-7-13(15-6-3)14-9-8-12(5-2)10-11-16-14/h4,7,9,12H,1,5-6,8,10-11H2,2-3H3/b13-7+
InChIKeyQFMOZSZHYYSPTF-NTUHNPAUSA-N
MW222.33 g/mol
LogP3.81
Rot. Bonds5

About 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine

7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine (PubChem CID 11333540) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine
PubChem CID11333540
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine
SMILESC=C/C=C(/OCC)C1=CCC(CC)CCO1
InChIInChI=1S/C14H22O2/c1-4-7-13(15-6-3)14-9-8-12(5-2)10-11-16-14/h4,7,9,12H,1,5-6,8,10-11H2,2-3H3/b13-7+
InChIKeyQFMOZSZHYYSPTF-NTUHNPAUSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
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 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine?
The IUPAC name of 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine (CID 11333540) is 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine is C=C/C=C(/OCC)C1=CCC(CC)CCO1.
What is the InChIKey of 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine?
The InChIKey is QFMOZSZHYYSPTF-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-7-13(15-6-3)14-9-8-12(5-2)10-11-16-14/h4,7,9,12H,1,5-6,8,10-11H2,2-3H3/b13-7+.
What are the key properties of 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine?
7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine has a molecular weight of 222.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1E)-1-ethoxybuta-1,3-dienyl]-4-ethyl-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 11333540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).