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

C12H22O2 — CID 176604637

IUPAC3-[2-(2-methylprop-1-enoxy)ethyl]oxepane
SMILESCC(C)=COCCC1CCCCOC1
InChIInChI=1S/C12H22O2/c1-11(2)9-14-8-6-12-5-3-4-7-13-10-12/h9,12H,3-8,10H2,1-2H3
InChIKeyQMVRLLROUOFNBS-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds4

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

3-[2-(2-methylprop-1-enoxy)ethyl]oxepane (PubChem CID 176604637) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane.

Molecular Properties

Compound Name3-[2-(2-methylprop-1-enoxy)ethyl]oxepane
PubChem CID176604637
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-[2-(2-methylprop-1-enoxy)ethyl]oxepane
SMILESCC(C)=COCCC1CCCCOC1
InChIInChI=1S/C12H22O2/c1-11(2)9-14-8-6-12-5-3-4-7-13-10-12/h9,12H,3-8,10H2,1-2H3
InChIKeyQMVRLLROUOFNBS-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176603555
4-[1-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176603572
3-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603759
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane
CID 176604006
3-[3-(2-Methylprop-1-enoxy)propyl]oxepane
CID 176604438
3-[2-(Cyclopentylidenemethoxy)ethyl]oxepane
CID 176604561
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605034
3-(2-Ethenoxyethyl)oxepane
CID 176605119
3-[2-(Cyclohexylidenemethoxy)ethyl]oxepane
CID 176605199
3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605273

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane?
The IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane (CID 176604637) is 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane.
What is the SMILES notation for 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane?
The canonical SMILES for 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane is CC(C)=COCCC1CCCCOC1.
What is the InChIKey of 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane?
The InChIKey is QMVRLLROUOFNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2)9-14-8-6-12-5-3-4-7-13-10-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane?
3-[2-(2-methylprop-1-enoxy)ethyl]oxepane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-1-enoxy)ethyl]oxepane is sourced from PubChem (CID 176604637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).