diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate

C13H20O6 — CID 155934350

IUPACdiethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate
SMILESCCOC(=O)C(CC[C@@H]1CCC(=O)O1)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-3-17-12(15)10(13(16)18-4-2)7-5-9-6-8-11(14)19-9/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyFPMAYHHJVQNJTH-SECBINFHSA-N
MW272.30 g/mol
LogP1.21
Rot. Bonds7

About diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate

diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate (PubChem CID 155934350) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate
PubChem CID155934350
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate
SMILESCCOC(=O)C(CC[C@@H]1CCC(=O)O1)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-3-17-12(15)10(13(16)18-4-2)7-5-9-6-8-11(14)19-9/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyFPMAYHHJVQNJTH-SECBINFHSA-N
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Carboxy-4-dodecanolide
CID 85931447
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid
CID 10375946
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751119
5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid
CID 18371062
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751115
4-Methylpentanoic Acid (1S)-1-[[(2S,3S-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
CID 25140054
Diethyl tetrahydrofurfurylmalonate
CID 3015896
Cytospolide O
CID 56927483
1,3-Dimethyl 2-((tetrahydro-2-furanyl)methyl)propanedioate
CID 15730339
alpha-Carboxy-delta-decalactone
CID 131751112
alpha-Carboxy-delta-nonalactone
CID 131751116
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate (CID 155934350) is diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate is CCOC(=O)C(CC[C@@H]1CCC(=O)O1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate?
The InChIKey is FPMAYHHJVQNJTH-SECBINFHSA-N. The full InChI is InChI=1S/C13H20O6/c1-3-17-12(15)10(13(16)18-4-2)7-5-9-6-8-11(14)19-9/h9-10H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate?
diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate is sourced from PubChem (CID 155934350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).