3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate

C13H18O6 — CID 88941780

IUPAC3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate
SMILESCC1C(=O)OC(=O)C1CCC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H18O6/c1-7-8(11(16)19-10(7)15)5-6-9(14)18-12(17)13(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyLQLMJWKAJSGOAK-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.22
Rot. Bonds3

About 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate

3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate (PubChem CID 88941780) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate
PubChem CID88941780
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate
SMILESCC1C(=O)OC(=O)C1CCC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H18O6/c1-7-8(11(16)19-10(7)15)5-6-9(14)18-12(17)13(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyLQLMJWKAJSGOAK-UHFFFAOYSA-N
XLogP1.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione
CID 59704222
3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione
CID 130186744
2,2-dimethylpropanoyl 4-oxopentanoate
CID 174793048
butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
CID 89316639
3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
CID 145217294
tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498
3-[methyl(diphenyl)silyl]propanoyl 2,2-dimethylpropanoate
CID 10021049
4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione
CID 163609287
3-methyl-4-(2-prop-1-en-2-yloxypropyl)oxolane-2,5-dione
CID 163666190
3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate
CID 58208526
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate
CID 11000197

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate?
The IUPAC name of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate (CID 88941780) is 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate is CC1C(=O)OC(=O)C1CCC(=O)OC(=O)C(C)(C)C.
What is the InChIKey of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate?
The InChIKey is LQLMJWKAJSGOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-7-8(11(16)19-10(7)15)5-6-9(14)18-12(17)13(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate?
3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate has a molecular weight of 270.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88941780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).