3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one

C12H18O4 — CID 102100883

IUPAC3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one
SMILESCC1(C)CC(C2CC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C12H18O4/c1-11(2)5-7(9(13)15-11)8-6-12(3,4)16-10(8)14/h7-8H,5-6H2,1-4H3
InChIKeyAAYVXKOMEBWTEM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds1

About 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one

3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one (PubChem CID 102100883) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one
PubChem CID102100883
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one
SMILESCC1(C)CC(C2CC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C12H18O4/c1-11(2)5-7(9(13)15-11)8-6-12(3,4)16-10(8)14/h7-8H,5-6H2,1-4H3
InChIKeyAAYVXKOMEBWTEM-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-{1-[(3-Methyl-pentyl)oxy]propyl}tetrahydro-[3,3'-bifuran]-2,2'(3h,3'h)-dione
CID 154926309
Diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate
CID 15569790
ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
CID 134919074
methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate
CID 11746321
Methyl 2-(4,4,5,5-tetramethyl-2-oxooxolan-3-yl)acetate
CID 12652455
Methyl (2-oxo-1-oxaspiro[4.5]dec-3-yl)acetate
CID 13758798
3-[(4-Ethyl-2,5-dioxooxolan-3-yl)methyl]-4-methyloxolane-2,5-dione
CID 17952423
3-Methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione
CID 22982284
3-Methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione
CID 22982285
3-Methyl-4-[(3-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione
CID 22982288
Methyl 2,2-dimethyl-4-[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
CID 22982297
Methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(3-methyl-5-oxooxolan-2-yl)propanoate
CID 22982305

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one?
The IUPAC name of 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one (CID 102100883) is 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one.
What is the SMILES notation for 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one?
The canonical SMILES for 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one is CC1(C)CC(C2CC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one?
The InChIKey is AAYVXKOMEBWTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2)5-7(9(13)15-11)8-6-12(3,4)16-10(8)14/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one?
3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-2-oxooxolan-3-yl)-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 102100883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).