2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate

C12H18O5 — CID 23561923

IUPAC2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C1CC(=O)OC1=O
InChIInChI=1S/C12H18O5/c1-5-7(2)10(14)17-12(3,4)8-6-9(13)16-11(8)15/h7-8H,5-6H2,1-4H3
InChIKeyLRFKINMZYMFAIZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.44
Rot. Bonds4

About 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate

2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate (PubChem CID 23561923) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate
PubChem CID23561923
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C1CC(=O)OC1=O
InChIInChI=1S/C12H18O5/c1-5-7(2)10(14)17-12(3,4)8-6-9(13)16-11(8)15/h7-8H,5-6H2,1-4H3
InChIKeyLRFKINMZYMFAIZ-UHFFFAOYSA-N
XLogP1.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Terebic acid
CID 101540
Terebic acid, (R)-
CID 736106
2,3-Diacetylsuccinic anhydride
CID 4296140
Diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate
CID 2942204
Ethyl 5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 278358
Methyl 2,2-dimethyloxolane-3-carboxylate
CID 13780562
2-Ethyl-2-methyl-5-oxo-tetrahydro-furan-3-carboxylic acid
CID 42648021
Di-tert-butyl 2-(2-oxopropyl)malonate
CID 71730009
5,5-Dimethyl-4-propan-2-yloxolan-2-one
CID 12388971
Methyl 2,2-dimethyl-5-oxooxolane-3-carboxylate
CID 12745784
4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate
CID 10966755
3-Ethoxycarbonyl-4,5,5-trimethyltetrahydrofuranone
CID 129882253

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate?
The IUPAC name of 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate (CID 23561923) is 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate.
What is the SMILES notation for 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate?
The canonical SMILES for 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C1CC(=O)OC1=O.
What is the InChIKey of 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate?
The InChIKey is LRFKINMZYMFAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-7(2)10(14)17-12(3,4)8-6-9(13)16-11(8)15/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate?
2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate has a molecular weight of 242.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxooxolan-3-yl)propan-2-yl 2-methylbutanoate is sourced from PubChem (CID 23561923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).