3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one

C8H12O2 — CID 46184252

IUPAC3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)CC2(C)OC2C1=O
InChIInChI=1S/C8H12O2/c1-7(2)4-8(3)6(10-8)5(7)9/h6H,4H2,1-3H3
InChIKeyYJSZFJDVWILTRK-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.14
Rot. Bonds

About 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one

3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 46184252) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID46184252
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)CC2(C)OC2C1=O
InChIInChI=1S/C8H12O2/c1-7(2)4-8(3)6(10-8)5(7)9/h6H,4H2,1-3H3
InChIKeyYJSZFJDVWILTRK-UHFFFAOYSA-N
XLogP1.14
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.14
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 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 46184252) is 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one is CC1(C)CC2(C)OC2C1=O.
What is the InChIKey of 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is YJSZFJDVWILTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)4-8(3)6(10-8)5(7)9/h6H,4H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 46184252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).