1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene

C12H20O3 — CID 22922376

IUPAC1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene
SMILESCOC1C=C(C)C2(OC)CC(C)(C)C1O2
InChIInChI=1S/C12H20O3/c1-8-6-9(13-4)10-11(2,3)7-12(8,14-5)15-10/h6,9-10H,7H2,1-5H3
InChIKeyLDOBGMYGTTVIET-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.12
Rot. Bonds2

About 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene

1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene (PubChem CID 22922376) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene
PubChem CID22922376
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene
SMILESCOC1C=C(C)C2(OC)CC(C)(C)C1O2
InChIInChI=1S/C12H20O3/c1-8-6-9(13-4)10-11(2,3)7-12(8,14-5)15-10/h6,9-10H,7H2,1-5H3
InChIKeyLDOBGMYGTTVIET-UHFFFAOYSA-N
XLogP2.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene (CID 22922376) is 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene is COC1C=C(C)C2(OC)CC(C)(C)C1O2.
What is the InChIKey of 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene?
The InChIKey is LDOBGMYGTTVIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-6-9(13-4)10-11(2,3)7-12(8,14-5)15-10/h6,9-10H,7H2,1-5H3.
What are the key properties of 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene?
1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene has a molecular weight of 212.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2,6,6-trimethyl-8-oxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 22922376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).