3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane

C12H22O2 — CID 176604834

IUPAC3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane
SMILESCC(C)=COCC1(C)CCCCOC1
InChIInChI=1S/C12H22O2/c1-11(2)8-14-10-12(3)6-4-5-7-13-9-12/h8H,4-7,9-10H2,1-3H3
InChIKeyIMXIUWGMRMAAED-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds3

About 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane

3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane (PubChem CID 176604834) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane.

Molecular Properties

Compound Name3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane
PubChem CID176604834
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane
SMILESCC(C)=COCC1(C)CCCCOC1
InChIInChI=1S/C12H22O2/c1-11(2)8-14-10-12(3)6-4-5-7-13-9-12/h8H,4-7,9-10H2,1-3H3
InChIKeyIMXIUWGMRMAAED-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

3-(Ethenoxymethyl)-3-methyloxepane
CID 176603072
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane
CID 176604006
3-(Cyclohexylidenemethoxymethyl)-3-methyloxepane
CID 176604640

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane?
The IUPAC name of 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane (CID 176604834) is 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane.
What is the SMILES notation for 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane?
The canonical SMILES for 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane is CC(C)=COCC1(C)CCCCOC1.
What is the InChIKey of 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane?
The InChIKey is IMXIUWGMRMAAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2)8-14-10-12(3)6-4-5-7-13-9-12/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-methyl-3-(2-methylprop-1-enoxymethyl)oxepane?
3-methyl-3-(2-methylprop-1-enoxymethyl)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-methyl-3-(2-methylprop-1-enoxymethyl)oxepane is sourced from PubChem (CID 176604834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).