ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate

C12H20O4 — CID 134919074

IUPACethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
SMILESCCOC(=O)CCC[C@@]1(C)OC(=O)C[C@@H]1C
InChIInChI=1S/C12H20O4/c1-4-15-10(13)6-5-7-12(3)9(2)8-11(14)16-12/h9H,4-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyLGFCRVBJIBPOSU-JOYOIKCWSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds5

About ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate

ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate (PubChem CID 134919074) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
PubChem CID134919074
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
SMILESCCOC(=O)CCC[C@@]1(C)OC(=O)C[C@@H]1C
InChIInChI=1S/C12H20O4/c1-4-15-10(13)6-5-7-12(3)9(2)8-11(14)16-12/h9H,4-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyLGFCRVBJIBPOSU-JOYOIKCWSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate?
The IUPAC name of ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate (CID 134919074) is ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate?
The canonical SMILES for ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate is CCOC(=O)CCC[C@@]1(C)OC(=O)C[C@@H]1C.
What is the InChIKey of ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate?
The InChIKey is LGFCRVBJIBPOSU-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-15-10(13)6-5-7-12(3)9(2)8-11(14)16-12/h9H,4-8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate?
ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate is sourced from PubChem (CID 134919074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).