3-[2-[(E)-prop-1-enoxy]ethyl]oxepane

C11H20O2 — CID 176605273

IUPAC3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
SMILESC/C=C/OCCC1CCCCOC1
InChIInChI=1S/C11H20O2/c1-2-7-12-9-6-11-5-3-4-8-13-10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyXUHZFXFULJWLQI-FARCUNLSSA-N
MW184.28 g/mol
LogP2.74
Rot. Bonds4

About 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane

3-[2-[(E)-prop-1-enoxy]ethyl]oxepane (PubChem CID 176605273) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane.

Molecular Properties

Compound Name3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
PubChem CID176605273
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
SMILESC/C=C/OCCC1CCCCOC1
InChIInChI=1S/C11H20O2/c1-2-7-12-9-6-11-5-3-4-8-13-10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyXUHZFXFULJWLQI-FARCUNLSSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(prop-1-enoxymethyl)cycloheptane
CID 89780934
1,2-Bis(prop-1-enoxymethyl)cycloheptane
CID 89781102
1,3-Bis(2-prop-1-enoxyethyl)cycloheptane
CID 89781149
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603298
3-[1-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176603555
3-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603759
3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603898
3-[3-(2-Methylprop-1-enoxy)propyl]oxepane
CID 176604438
3-[2-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176604637
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605034
3-(2-Ethenoxyethyl)oxepane
CID 176605119

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
The IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane (CID 176605273) is 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane.
What is the SMILES notation for 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
The canonical SMILES for 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane is C/C=C/OCCC1CCCCOC1.
What is the InChIKey of 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
The InChIKey is XUHZFXFULJWLQI-FARCUNLSSA-N. The full InChI is InChI=1S/C11H20O2/c1-2-7-12-9-6-11-5-3-4-8-13-10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+.
What are the key properties of 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
3-[2-[(E)-prop-1-enoxy]ethyl]oxepane has a molecular weight of 184.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-prop-1-enoxy]ethyl]oxepane is sourced from PubChem (CID 176605273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).