3-(2-methylbutan-2-yl)oxolane-2,5-dione

C9H14O3 — CID 567164

IUPAC3-(2-methylbutan-2-yl)oxolane-2,5-dione
SMILESCCC(C)(C)C1CC(=O)OC1=O
InChIInChI=1S/C9H14O3/c1-4-9(2,3)6-5-7(10)12-8(6)11/h6H,4-5H2,1-3H3
InChIKeyLTRNXIUJQOCKLN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.51
Rot. Bonds2

About 3-(2-methylbutan-2-yl)oxolane-2,5-dione

3-(2-methylbutan-2-yl)oxolane-2,5-dione (PubChem CID 567164) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(2-methylbutan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylbutan-2-yl)oxolane-2,5-dione
PubChem CID567164
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-(2-methylbutan-2-yl)oxolane-2,5-dione
SMILESCCC(C)(C)C1CC(=O)OC1=O
InChIInChI=1S/C9H14O3/c1-4-9(2,3)6-5-7(10)12-8(6)11/h6H,4-5H2,1-3H3
InChIKeyLTRNXIUJQOCKLN-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.51
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-tert-butyloxolane-2,5-dione
CID 10820811
[2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate
CID 23561922
3-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 118047902
3-(1,1,2-triethoxy-3-silylpropyl)oxolane-2,5-dione
CID 173389206
3-(3,3-difluorobutan-2-yl)oxolane-2,5-dione
CID 121369308
2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione
CID 145340196
ethane;3-propyloxolane-2,5-dione
CID 143734634
3-(1-silylpropyl)oxolane-2,5-dione
CID 173422066
3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 123156695
3-[[(3S)-2,5-dioxooxolan-3-yl]methyl]oxolane-2,5-dione
CID 148818763
(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
3-(2,2-diethyldodecyl)oxolane-2,5-dione
CID 90097470

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-(2-methylbutan-2-yl)oxolane-2,5-dione (CID 567164) is 3-(2-methylbutan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2-methylbutan-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(2-methylbutan-2-yl)oxolane-2,5-dione is CCC(C)(C)C1CC(=O)OC1=O.
What is the InChIKey of 3-(2-methylbutan-2-yl)oxolane-2,5-dione?
The InChIKey is LTRNXIUJQOCKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-9(2,3)6-5-7(10)12-8(6)11/h6H,4-5H2,1-3H3.
What are the key properties of 3-(2-methylbutan-2-yl)oxolane-2,5-dione?
3-(2-methylbutan-2-yl)oxolane-2,5-dione has a molecular weight of 170.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 567164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).