3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione

C13H20O5 — CID 20705820

IUPAC3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione
SMILESCCC(C)(C1OC(C)(C)O1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C13H20O5/c1-6-13(5,11-17-12(3,4)18-11)8-7(2)9(14)16-10(8)15/h7-8,11H,6H2,1-5H3
InChIKeyMVCPFJHVAWHFGH-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.85
Rot. Bonds3

About 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione

3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione (PubChem CID 20705820) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione
PubChem CID20705820
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione
SMILESCCC(C)(C1OC(C)(C)O1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C13H20O5/c1-6-13(5,11-17-12(3,4)18-11)8-7(2)9(14)16-10(8)15/h7-8,11H,6H2,1-5H3
InChIKeyMVCPFJHVAWHFGH-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione with MolForge

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Related Compounds

Dimethyl 2,4-dimethoxy-3-oxabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 91738051
3-(1,1-Diethoxybutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716736
3-(1,1-Dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716737
3-(1,1-Dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716738
3-[1-(1,3-Dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione
CID 22898120
Ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate
CID 59108182
Triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate
CID 70293588
3-(3-Ethoxy-2-methylbutan-2-yl)oxolane-2,5-dione
CID 88414060
methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate
CID 10976489
3-(3-Ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate
CID 14482294
methyl (3S)-3-[(3S)-2-methoxyoxolan-3-yl]butanoate
CID 101018357
methyl (3S)-3-[(2R,3S)-2-methoxyoxolan-3-yl]butanoate
CID 101018358

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione (CID 20705820) is 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione is CCC(C)(C1OC(C)(C)O1)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione?
The InChIKey is MVCPFJHVAWHFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-13(5,11-17-12(3,4)18-11)8-7(2)9(14)16-10(8)15/h7-8,11H,6H2,1-5H3.
What are the key properties of 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione?
3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20705820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).