3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione

C7H8O3 — CID 45120337

IUPAC3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C(=O)C2OC2C1=O
InChIInChI=1S/C7H8O3/c1-7(2)5(8)3-4(10-3)6(7)9/h3-4H,1-2H3
InChIKeyKCDIQZYVIAYYCX-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.07
Rot. Bonds

About 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione

3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 45120337) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione
PubChem CID45120337
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C(=O)C2OC2C1=O
InChIInChI=1S/C7H8O3/c1-7(2)5(8)3-4(10-3)6(7)9/h3-4H,1-2H3
InChIKeyKCDIQZYVIAYYCX-UHFFFAOYSA-N
XLogP-0.07
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 342363
(1S,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 92148455
3,3,5-Trimethyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 46184252
(1R,5R)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 92148454
(1S,5R)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 98546041
(1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 98546042
(1S,4R,5S)-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 131162875

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione (CID 45120337) is 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C(=O)C2OC2C1=O.
What is the InChIKey of 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KCDIQZYVIAYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-7(2)5(8)3-4(10-3)6(7)9/h3-4H,1-2H3.
What are the key properties of 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione?
3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 140.14 g/mol, XLogP of -0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 45120337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).