5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene

C12H20O2 — CID 22619014

IUPAC5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1C2C=CC(O2)C1COC(C)(C)C
InChIInChI=1S/C12H20O2/c1-8-9(7-13-12(2,3)4)11-6-5-10(8)14-11/h5-6,8-11H,7H2,1-4H3
InChIKeyZNNTYFZKRBUFSS-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.39
Rot. Bonds2

About 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene

5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 22619014) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID22619014
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1C2C=CC(O2)C1COC(C)(C)C
InChIInChI=1S/C12H20O2/c1-8-9(7-13-12(2,3)4)11-6-5-10(8)14-11/h5-6,8-11H,7H2,1-4H3
InChIKeyZNNTYFZKRBUFSS-UHFFFAOYSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 22619014) is 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC1C2C=CC(O2)C1COC(C)(C)C.
What is the InChIKey of 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is ZNNTYFZKRBUFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-9(7-13-12(2,3)4)11-6-5-10(8)14-11/h5-6,8-11H,7H2,1-4H3.
What are the key properties of 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 196.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22619014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).