2,2,5-trimethyloxolane-3,4-dione

C7H10O3 — CID 90721871

IUPAC2,2,5-trimethyloxolane-3,4-dione
SMILESCC1OC(C)(C)C(=O)C1=O
InChIInChI=1S/C7H10O3/c1-4-5(8)6(9)7(2,3)10-4/h4H,1-3H3
InChIKeyVBKLRIZNXVPGAL-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.32
Rot. Bonds

About 2,2,5-trimethyloxolane-3,4-dione

2,2,5-trimethyloxolane-3,4-dione (PubChem CID 90721871) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2,2,5-trimethyloxolane-3,4-dione.

Molecular Properties

Compound Name2,2,5-trimethyloxolane-3,4-dione
PubChem CID90721871
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2,2,5-trimethyloxolane-3,4-dione
SMILESCC1OC(C)(C)C(=O)C1=O
InChIInChI=1S/C7H10O3/c1-4-5(8)6(9)7(2,3)10-4/h4H,1-3H3
InChIKeyVBKLRIZNXVPGAL-UHFFFAOYSA-N
XLogP0.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70005143
4-bromo-2,2,5-trimethyloxolan-3-one
CID 66823558
4,6-dimethylpyran-2,5-dione
CID 142846765
4,4,5-trimethylcyclopentane-1,2,3-trione
CID 140640209
(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione
CID 139726335
2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid
CID 142789574
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
1-[(4S)-2,4,5,5-tetramethyl-1,3-oxazolidin-3-yl]ethanone
CID 58307516
(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
CID 71415044
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyloxolane-3,4-dione?
The IUPAC name of 2,2,5-trimethyloxolane-3,4-dione (CID 90721871) is 2,2,5-trimethyloxolane-3,4-dione.
What is the SMILES notation for 2,2,5-trimethyloxolane-3,4-dione?
The canonical SMILES for 2,2,5-trimethyloxolane-3,4-dione is CC1OC(C)(C)C(=O)C1=O.
What is the InChIKey of 2,2,5-trimethyloxolane-3,4-dione?
The InChIKey is VBKLRIZNXVPGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5(8)6(9)7(2,3)10-4/h4H,1-3H3.
What are the key properties of 2,2,5-trimethyloxolane-3,4-dione?
2,2,5-trimethyloxolane-3,4-dione has a molecular weight of 142.15 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyloxolane-3,4-dione is sourced from PubChem (CID 90721871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).