ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate

C12H20O3 — CID 15953735

IUPACethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate
SMILESC=C[C@H]1C[C@H](CCCC(=O)OCC)CO1
InChIInChI=1S/C12H20O3/c1-3-11-8-10(9-15-11)6-5-7-12(13)14-4-2/h3,10-11H,1,4-9H2,2H3/t10-,11-/m0/s1
InChIKeyHMEKOGXENDVFLH-QWRGUYRKSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds6

About ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate

ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate (PubChem CID 15953735) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate
PubChem CID15953735
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate
SMILESC=C[C@H]1C[C@H](CCCC(=O)OCC)CO1
InChIInChI=1S/C12H20O3/c1-3-11-8-10(9-15-11)6-5-7-12(13)14-4-2/h3,10-11H,1,4-9H2,2H3/t10-,11-/m0/s1
InChIKeyHMEKOGXENDVFLH-QWRGUYRKSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(4R,5R)-4-ethenyl-5-tridecyloxolan-2-one
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(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
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5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate
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(S)-3-((2S,5R)-5-Methyl-5-vinyltetrahydrofuran-2-yl)butan-2-one
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Nordavanone
CID 6431481
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Pentyl allyl butyrate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate?
The IUPAC name of ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate (CID 15953735) is ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate?
The canonical SMILES for ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate is C=C[C@H]1C[C@H](CCCC(=O)OCC)CO1.
What is the InChIKey of ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate?
The InChIKey is HMEKOGXENDVFLH-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-11-8-10(9-15-11)6-5-7-12(13)14-4-2/h3,10-11H,1,4-9H2,2H3/t10-,11-/m0/s1.
What are the key properties of ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate?
ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate is sourced from PubChem (CID 15953735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).