3-(3-ethenoxypropyl)-3-ethyloxepane

C13H24O2 — CID 176604463

IUPAC3-(3-ethenoxypropyl)-3-ethyloxepane
SMILESC=COCCCC1(CC)CCCCOC1
InChIInChI=1S/C13H24O2/c1-3-13(9-7-11-14-4-2)8-5-6-10-15-12-13/h4H,2-3,5-12H2,1H3
InChIKeyPEAFPKCMEHAHMJ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds6

About 3-(3-ethenoxypropyl)-3-ethyloxepane

3-(3-ethenoxypropyl)-3-ethyloxepane (PubChem CID 176604463) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-(3-ethenoxypropyl)-3-ethyloxepane.

Molecular Properties

Compound Name3-(3-ethenoxypropyl)-3-ethyloxepane
PubChem CID176604463
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-(3-ethenoxypropyl)-3-ethyloxepane
SMILESC=COCCCC1(CC)CCCCOC1
InChIInChI=1S/C13H24O2/c1-3-13(9-7-11-14-4-2)8-5-6-10-15-12-13/h4H,2-3,5-12H2,1H3
InChIKeyPEAFPKCMEHAHMJ-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.52
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

3-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603759
3-(3-Ethenoxypropyl)-3-ethyloxane
CID 176605083
3-(3-Ethenoxypropyl)oxepane
CID 176605336

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenoxypropyl)-3-ethyloxepane?
The IUPAC name of 3-(3-ethenoxypropyl)-3-ethyloxepane (CID 176604463) is 3-(3-ethenoxypropyl)-3-ethyloxepane.
What is the SMILES notation for 3-(3-ethenoxypropyl)-3-ethyloxepane?
The canonical SMILES for 3-(3-ethenoxypropyl)-3-ethyloxepane is C=COCCCC1(CC)CCCCOC1.
What is the InChIKey of 3-(3-ethenoxypropyl)-3-ethyloxepane?
The InChIKey is PEAFPKCMEHAHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-13(9-7-11-14-4-2)8-5-6-10-15-12-13/h4H,2-3,5-12H2,1H3.
What are the key properties of 3-(3-ethenoxypropyl)-3-ethyloxepane?
3-(3-ethenoxypropyl)-3-ethyloxepane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenoxypropyl)-3-ethyloxepane is sourced from PubChem (CID 176604463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).