ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate

C11H18O4 — CID 170407566

IUPACethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OC(C)(C)[C@@H](CC)C1=O
InChIInChI=1S/C11H18O4/c1-5-7-8(12)9(10(13)14-6-2)15-11(7,3)4/h7,9H,5-6H2,1-4H3/t7-,9?/m0/s1
InChIKeyVWCDIMVJGGMXOZ-JAVCKPHESA-N
MW214.26 g/mol
LogP1.32
Rot. Bonds3

About ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate

ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate (PubChem CID 170407566) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate
PubChem CID170407566
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OC(C)(C)[C@@H](CC)C1=O
InChIInChI=1S/C11H18O4/c1-5-7-8(12)9(10(13)14-6-2)15-11(7,3)4/h7,9H,5-6H2,1-4H3/t7-,9?/m0/s1
InChIKeyVWCDIMVJGGMXOZ-JAVCKPHESA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(5,5-dimethyl-4-oxooxolan-3-yl)-2-oxoacetate
CID 137698753
ethyl (4R,5S)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 177857107
ethyl (4R,5R)-5-(difluoromethyl)-4,5-dimethyl-3-oxooxolane-2-carboxylate
CID 156444732
Ethyl 5-(difluoromethyl)-4,5-dimethyl-3-oxooxolane-2-carboxylate
CID 156444735
Ethyl 5-methyl-3-oxo-5-(2,2,2-trifluoroethyl)oxolane-2-carboxylate
CID 156444923
Ethyl cis-4,5-dimethyl-3-oxo-5-(trifluoromethyl)tetrahydrofuran-2-carboxylate
CID 156444970
Ethyl 4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156444972
Ethyl 5-methyl-3-oxo-5-(trifluoromethyl)tetrahydrofuran-2-carboxylate
CID 156445096
Ethyl 5-ethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156445098
ethyl (4R,5R)-4-ethyl-5-methyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156445138
Ethyl 4-ethyl-5-methyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156445139
ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175537784

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate (CID 170407566) is ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate is CCOC(=O)C1OC(C)(C)[C@@H](CC)C1=O.
What is the InChIKey of ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate?
The InChIKey is VWCDIMVJGGMXOZ-JAVCKPHESA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7-8(12)9(10(13)14-6-2)15-11(7,3)4/h7,9H,5-6H2,1-4H3/t7-,9?/m0/s1.
What are the key properties of ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate?
ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-5,5-dimethyl-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 170407566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).