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

C12H18O2 — CID 11287020

IUPAC7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine
SMILESC=C/C=C(/OCC)C1=CCCCCO1
InChIInChI=1S/C12H18O2/c1-3-8-11(13-4-2)12-9-6-5-7-10-14-12/h3,8-9H,1,4-7,10H2,2H3/b11-8+
InChIKeyGTNOGKXDRUFZTG-DHZHZOJOSA-N
MW194.27 g/mol
LogP3.18
Rot. Bonds4

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

7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine (PubChem CID 11287020) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine
PubChem CID11287020
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine
SMILESC=C/C=C(/OCC)C1=CCCCCO1
InChIInChI=1S/C12H18O2/c1-3-8-11(13-4-2)12-9-6-5-7-10-14-12/h3,8-9H,1,4-7,10H2,2H3/b11-8+
InChIKeyGTNOGKXDRUFZTG-DHZHZOJOSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.18
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]-2,3,4,5-tetrahydrooxepine?
The IUPAC name of 7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine (CID 11287020) is 7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine is C=C/C=C(/OCC)C1=CCCCCO1.
What is the InChIKey of 7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine?
The InChIKey is GTNOGKXDRUFZTG-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-11(13-4-2)12-9-6-5-7-10-14-12/h3,8-9H,1,4-7,10H2,2H3/b11-8+.
What are the key properties of 7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine?
7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine has a molecular weight of 194.27 g/mol, XLogP of 3.18, 4 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]-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 11287020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).