3,4-ditert-butyl-3-methyloxolane-2,5-dione

C13H22O3 — CID 134260914

IUPAC3,4-ditert-butyl-3-methyloxolane-2,5-dione
SMILESCC(C)(C)C1C(=O)OC(=O)C1(C)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-11(2,3)8-9(14)16-10(15)13(8,7)12(4,5)6/h8H,1-7H3
InChIKeyVLQXMPRGFFXGNU-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.78
Rot. Bonds

About 3,4-ditert-butyl-3-methyloxolane-2,5-dione

3,4-ditert-butyl-3-methyloxolane-2,5-dione (PubChem CID 134260914) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3,4-ditert-butyl-3-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-3-methyloxolane-2,5-dione
PubChem CID134260914
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3,4-ditert-butyl-3-methyloxolane-2,5-dione
SMILESCC(C)(C)C1C(=O)OC(=O)C1(C)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-11(2,3)8-9(14)16-10(15)13(8,7)12(4,5)6/h8H,1-7H3
InChIKeyVLQXMPRGFFXGNU-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.78
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

(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
3-tert-butyloxolane-2,5-dione
CID 10820811
3,3-dimethyl-1,4-oxathiane-2,6-dione
CID 87544579
1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 164670622
4-tert-butyl-4-methyl-1,3-oxazolidine-2,5-dione
CID 11126720
(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
CID 10654873
1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione
CID 14172681
3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
CID 11095248
5-tert-butyl-3-hydroxyoxolan-2-one
CID 130128807
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-3-methyloxolane-2,5-dione?
The IUPAC name of 3,4-ditert-butyl-3-methyloxolane-2,5-dione (CID 134260914) is 3,4-ditert-butyl-3-methyloxolane-2,5-dione.
What is the SMILES notation for 3,4-ditert-butyl-3-methyloxolane-2,5-dione?
The canonical SMILES for 3,4-ditert-butyl-3-methyloxolane-2,5-dione is CC(C)(C)C1C(=O)OC(=O)C1(C)C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-3-methyloxolane-2,5-dione?
The InChIKey is VLQXMPRGFFXGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-11(2,3)8-9(14)16-10(15)13(8,7)12(4,5)6/h8H,1-7H3.
What are the key properties of 3,4-ditert-butyl-3-methyloxolane-2,5-dione?
3,4-ditert-butyl-3-methyloxolane-2,5-dione has a molecular weight of 226.32 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-3-methyloxolane-2,5-dione is sourced from PubChem (CID 134260914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).