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

C7H10O3 — CID 13439661

IUPAC3,3,5-trimethyloxolane-2,4-dione
SMILESCC1OC(=O)C(C)(C)C1=O
InChIInChI=1S/C7H10O3/c1-4-5(8)7(2,3)6(9)10-4/h4H,1-3H3
InChIKeyMDIUBMPMHXRVFN-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.53
Rot. Bonds

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

3,3,5-trimethyloxolane-2,4-dione (PubChem CID 13439661) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3,3,5-trimethyloxolane-2,4-dione.

Molecular Properties

Compound Name3,3,5-trimethyloxolane-2,4-dione
PubChem CID13439661
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3,3,5-trimethyloxolane-2,4-dione
SMILESCC1OC(=O)C(C)(C)C1=O
InChIInChI=1S/C7H10O3/c1-4-5(8)7(2,3)6(9)10-4/h4H,1-3H3
InChIKeyMDIUBMPMHXRVFN-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614
3,3,4,6-tetramethylmorpholin-2-one
CID 19910046
(5S,6R)-6-(2-bromophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione
CID 7347218
3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione
CID 45120337
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
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
6-(4-chlorophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
CID 2893845
6-(2,4-dichlorophenyl)-3,3-dimethyl-5-phenyloxane-2,4-dione
CID 11703279
3,3,5-trimethylpyrrolidine-2,4-dione
CID 55299893
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyloxolane-2,4-dione?
The IUPAC name of 3,3,5-trimethyloxolane-2,4-dione (CID 13439661) is 3,3,5-trimethyloxolane-2,4-dione.
What is the SMILES notation for 3,3,5-trimethyloxolane-2,4-dione?
The canonical SMILES for 3,3,5-trimethyloxolane-2,4-dione is CC1OC(=O)C(C)(C)C1=O.
What is the InChIKey of 3,3,5-trimethyloxolane-2,4-dione?
The InChIKey is MDIUBMPMHXRVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5(8)7(2,3)6(9)10-4/h4H,1-3H3.
What are the key properties of 3,3,5-trimethyloxolane-2,4-dione?
3,3,5-trimethyloxolane-2,4-dione has a molecular weight of 142.15 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyloxolane-2,4-dione is sourced from PubChem (CID 13439661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).