1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H14O2 — CID 73192701

IUPAC1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)CC2(C)C=CC1(C)O2
InChIInChI=1S/C10H14O2/c1-7-8(11)6-9(2)4-5-10(7,3)12-9/h4-5,7H,6H2,1-3H3
InChIKeyCQWATBJINILEEH-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds

About 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 73192701) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID73192701
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)CC2(C)C=CC1(C)O2
InChIInChI=1S/C10H14O2/c1-7-8(11)6-9(2)4-5-10(7,3)12-9/h4-5,7H,6H2,1-3H3
InChIKeyCQWATBJINILEEH-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 73192701) is 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1C(=O)CC2(C)C=CC1(C)O2.
What is the InChIKey of 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is CQWATBJINILEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-8(11)6-9(2)4-5-10(7,3)12-9/h4-5,7H,6H2,1-3H3.
What are the key properties of 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-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 1,2,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 73192701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).