3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione

C12H20O5 — CID 18716737

IUPAC3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCC(C)(C(OC)OC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C12H20O5/c1-6-12(3,11(15-4)16-5)8-7(2)9(13)17-10(8)14/h7-8,11H,6H2,1-5H3
InChIKeyCWQKHTAINYPGSP-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.36
Rot. Bonds5

About 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione

3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione (PubChem CID 18716737) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione
PubChem CID18716737
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCC(C)(C(OC)OC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C12H20O5/c1-6-12(3,11(15-4)16-5)8-7(2)9(13)17-10(8)14/h7-8,11H,6H2,1-5H3
InChIKeyCWQKHTAINYPGSP-UHFFFAOYSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxooxolan-3-yl)propyl butanoate
CID 14871738
Triethoxypropylsuccinic anhydride
CID 87178326
3-[(3S)-3-ethyl-2-methoxyoxolan-3-yl]propanoic acid
CID 11148366
4-Oxadecylsuccinic anhydride
CID 23268468
[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 101536634
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-Dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716738
3-[2-(4,4-Dimethyl-1,3-dioxetan-2-yl)butan-2-yl]-4-methyloxolane-2,5-dione
CID 20705820
3-[1-(1,3-Dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione
CID 22898120
3-[1-(1,3-Dioxolan-2-yl)propyl]-4-methyloxolane-2,5-dione
CID 22898121
Ethyl 3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23078097

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione (CID 18716737) is 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione is CCC(C)(C(OC)OC)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione?
The InChIKey is CWQKHTAINYPGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-12(3,11(15-4)16-5)8-7(2)9(13)17-10(8)14/h7-8,11H,6H2,1-5H3.
What are the key properties of 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione?
3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione has a molecular weight of 244.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethoxy-2-methylbutan-2-yl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 18716737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).