3-(3-ethenoxypropyl)oxepane

C11H20O2 — CID 176605336

IUPAC3-(3-ethenoxypropyl)oxepane
SMILESC=COCCCC1CCCCOC1
InChIInChI=1S/C11H20O2/c1-2-12-9-5-7-11-6-3-4-8-13-10-11/h2,11H,1,3-10H2
InChIKeyIOKXCWHKAWHIAL-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.74
Rot. Bonds5

About 3-(3-ethenoxypropyl)oxepane

3-(3-ethenoxypropyl)oxepane (PubChem CID 176605336) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-(3-ethenoxypropyl)oxepane.

Molecular Properties

Compound Name3-(3-ethenoxypropyl)oxepane
PubChem CID176605336
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-(3-ethenoxypropyl)oxepane
SMILESC=COCCCC1CCCCOC1
InChIInChI=1S/C11H20O2/c1-2-12-9-5-7-11-6-3-4-8-13-10-11/h2,11H,1,3-10H2
InChIKeyIOKXCWHKAWHIAL-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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-Ethenoxy-5-(ethenoxymethyl)octane
CID 89206800
(5S)-1-ethenoxy-5-(ethenoxymethyl)octane
CID 89336178
1,3,5-Tris(ethenoxymethyl)cycloheptane
CID 89780963
1,3-Bis(ethenoxymethyl)cycloheptane
CID 89781092
1,3-Bis(2-ethenoxyethyl)cycloheptane
CID 89781227
3-(3-Ethenoxypropyl)oxane
CID 176603417
3-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603759
3-[3-(2-Methylprop-1-enoxy)propyl]oxepane
CID 176604438
3-(3-Ethenoxypropyl)-3-ethyloxepane
CID 176604463
3-(2-Ethenoxyethyl)oxepane
CID 176605119

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenoxypropyl)oxepane?
The IUPAC name of 3-(3-ethenoxypropyl)oxepane (CID 176605336) is 3-(3-ethenoxypropyl)oxepane.
What is the SMILES notation for 3-(3-ethenoxypropyl)oxepane?
The canonical SMILES for 3-(3-ethenoxypropyl)oxepane is C=COCCCC1CCCCOC1.
What is the InChIKey of 3-(3-ethenoxypropyl)oxepane?
The InChIKey is IOKXCWHKAWHIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-2-12-9-5-7-11-6-3-4-8-13-10-11/h2,11H,1,3-10H2.
What are the key properties of 3-(3-ethenoxypropyl)oxepane?
3-(3-ethenoxypropyl)oxepane has a molecular weight of 184.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenoxypropyl)oxepane is sourced from PubChem (CID 176605336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).