3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one

C10H14O2 — CID 557706

IUPAC3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one
SMILESCC1=CC2OC2C(C)(C)CC1=O
InChIInChI=1S/C10H14O2/c1-6-4-8-9(12-8)10(2,3)5-7(6)11/h4,8-9H,5H2,1-3H3
InChIKeyPNQPTOKCXYSIDN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds

About 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one

3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one (PubChem CID 557706) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one
PubChem CID557706
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one
SMILESCC1=CC2OC2C(C)(C)CC1=O
InChIInChI=1S/C10H14O2/c1-6-4-8-9(12-8)10(2,3)5-7(6)11/h4,8-9H,5H2,1-3H3
InChIKeyPNQPTOKCXYSIDN-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one?
The IUPAC name of 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one (CID 557706) is 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one.
What is the SMILES notation for 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one?
The canonical SMILES for 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one is CC1=CC2OC2C(C)(C)CC1=O.
What is the InChIKey of 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one?
The InChIKey is PNQPTOKCXYSIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-4-8-9(12-8)10(2,3)5-7(6)11/h4,8-9H,5H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one?
3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one is sourced from PubChem (CID 557706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).