ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate

C12H20O3 — CID 134828047

IUPACethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate
SMILESC=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)OCC)O1
InChIInChI=1S/C12H20O3/c1-5-12(4)8-7-10(15-12)9(3)11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,12+/m0/s1
InChIKeyXJCIKCLDTSBESY-JBLDHEPKSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

About ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate

ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate (PubChem CID 134828047) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate
PubChem CID134828047
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate
SMILESC=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)OCC)O1
InChIInChI=1S/C12H20O3/c1-5-12(4)8-7-10(15-12)9(3)11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,12+/m0/s1
InChIKeyXJCIKCLDTSBESY-JBLDHEPKSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate (CID 134828047) is ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate is C=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)OCC)O1.
What is the InChIKey of ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate?
The InChIKey is XJCIKCLDTSBESY-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-12(4)8-7-10(15-12)9(3)11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,12+/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate?
ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate is sourced from PubChem (CID 134828047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).