4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene

C10H12O2 — CID 173461999

IUPAC4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene
SMILESCCC1(C)OOc2ccc1cc2
InChIInChI=1S/C10H12O2/c1-3-10(2)8-4-6-9(7-5-8)11-12-10/h4-7H,3H2,1-2H3
InChIKeySTPFDKILKGJYDO-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.64
Rot. Bonds1

About 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene

4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene (PubChem CID 173461999) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene.

Molecular Properties

Compound Name4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene
PubChem CID173461999
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene
SMILESCCC1(C)OOc2ccc1cc2
InChIInChI=1S/C10H12O2/c1-3-10(2)8-4-6-9(7-5-8)11-12-10/h4-7H,3H2,1-2H3
InChIKeySTPFDKILKGJYDO-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene?
The IUPAC name of 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene (CID 173461999) is 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene.
What is the SMILES notation for 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene?
The canonical SMILES for 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene is CCC1(C)OOc2ccc1cc2.
What is the InChIKey of 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene?
The InChIKey is STPFDKILKGJYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-10(2)8-4-6-9(7-5-8)11-12-10/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene?
4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene has a molecular weight of 164.20 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-2,3-dioxabicyclo[3.2.2]nona-1(7),5,8-triene is sourced from PubChem (CID 173461999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).