3-(1-ethenoxyethyl)oxepane

C10H18O2 — CID 176603260

IUPAC3-(1-ethenoxyethyl)oxepane
SMILESC=COC(C)C1CCCCOC1
InChIInChI=1S/C10H18O2/c1-3-12-9(2)10-6-4-5-7-11-8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyQNUUMYUVBQDZRB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.35
Rot. Bonds3

About 3-(1-ethenoxyethyl)oxepane

3-(1-ethenoxyethyl)oxepane (PubChem CID 176603260) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-(1-ethenoxyethyl)oxepane.

Molecular Properties

Compound Name3-(1-ethenoxyethyl)oxepane
PubChem CID176603260
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-(1-ethenoxyethyl)oxepane
SMILESC=COC(C)C1CCCCOC1
InChIInChI=1S/C10H18O2/c1-3-12-9(2)10-6-4-5-7-11-8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyQNUUMYUVBQDZRB-UHFFFAOYSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-ethenoxyethyl)oxepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methoxy-2,3,5-trimethyloxepane
CID 57856197
2,3-Dimethyloxepane
CID 91372009
4-Ethenoxy-3-(ethenoxymethyl)heptane
CID 118205814
(2S,3R)-2,3-dimethyloxepane
CID 121479135
(2R,3R)-2,3-dimethyloxepane
CID 121479467
4-Ethenoxy-3-(ethenoxymethyl)octane
CID 132153155
1-(Ethenoxymethyl)-4-(propan-2-yloxymethyl)cyclohexane
CID 134255360
2-(2-Ethenoxyethyl)-2-methyloxepane
CID 176603179
3-[1-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176603555
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605034
3-(2-Ethenoxyethyl)oxepane
CID 176605119
4-(1-Ethenoxyethyl)oxocane
CID 176605209

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenoxyethyl)oxepane?
The IUPAC name of 3-(1-ethenoxyethyl)oxepane (CID 176603260) is 3-(1-ethenoxyethyl)oxepane.
What is the SMILES notation for 3-(1-ethenoxyethyl)oxepane?
The canonical SMILES for 3-(1-ethenoxyethyl)oxepane is C=COC(C)C1CCCCOC1.
What is the InChIKey of 3-(1-ethenoxyethyl)oxepane?
The InChIKey is QNUUMYUVBQDZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-12-9(2)10-6-4-5-7-11-8-10/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 3-(1-ethenoxyethyl)oxepane?
3-(1-ethenoxyethyl)oxepane has a molecular weight of 170.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenoxyethyl)oxepane is sourced from PubChem (CID 176603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).