3-[1-(2-methylprop-1-enoxy)ethyl]oxepane

C12H22O2 — CID 176603555

IUPAC3-[1-(2-methylprop-1-enoxy)ethyl]oxepane
SMILESCC(C)=COC(C)C1CCCCOC1
InChIInChI=1S/C12H22O2/c1-10(2)8-14-11(3)12-6-4-5-7-13-9-12/h8,11-12H,4-7,9H2,1-3H3
InChIKeyITIFXRUFCUMRHS-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds3

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

3-[1-(2-methylprop-1-enoxy)ethyl]oxepane (PubChem CID 176603555) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane.

Molecular Properties

Compound Name3-[1-(2-methylprop-1-enoxy)ethyl]oxepane
PubChem CID176603555
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-[1-(2-methylprop-1-enoxy)ethyl]oxepane
SMILESCC(C)=COC(C)C1CCCCOC1
InChIInChI=1S/C12H22O2/c1-10(2)8-14-11(3)12-6-4-5-7-13-9-12/h8,11-12H,4-7,9H2,1-3H3
InChIKeyITIFXRUFCUMRHS-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Methylprop-1-enoxy)-3-(2-methylprop-1-enoxymethyl)heptane
CID 87659267
3-(1-Ethenoxyethyl)oxepane
CID 176603260
4-[1-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176603572
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]oxepane
CID 176604209
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]oxane
CID 176604335
3-[3-(2-Methylprop-1-enoxy)propyl]oxepane
CID 176604438
3-[2-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176604637
3-[1-(Cyclopentylidenemethoxy)ethyl]oxepane
CID 176604873
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605034
3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605273

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane?
The IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane (CID 176603555) is 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane.
What is the SMILES notation for 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane?
The canonical SMILES for 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane is CC(C)=COC(C)C1CCCCOC1.
What is the InChIKey of 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane?
The InChIKey is ITIFXRUFCUMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)8-14-11(3)12-6-4-5-7-13-9-12/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane?
3-[1-(2-methylprop-1-enoxy)ethyl]oxepane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-1-enoxy)ethyl]oxepane is sourced from PubChem (CID 176603555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).