ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate

C12H20O3 — CID 134966430

IUPACethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate
SMILESC=C[C@H]1C[C@@H](C)C[C@@H](CC(=O)OCC)O1
InChIInChI=1S/C12H20O3/c1-4-10-6-9(3)7-11(15-10)8-12(13)14-5-2/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyGBHVZBBWEZREMY-VWYCJHECSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate

ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate (PubChem CID 134966430) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate
PubChem CID134966430
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate
SMILESC=C[C@H]1C[C@@H](C)C[C@@H](CC(=O)OCC)O1
InChIInChI=1S/C12H20O3/c1-4-10-6-9(3)7-11(15-10)8-12(13)14-5-2/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyGBHVZBBWEZREMY-VWYCJHECSA-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 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate (CID 134966430) is ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate is C=C[C@H]1C[C@@H](C)C[C@@H](CC(=O)OCC)O1.
What is the InChIKey of ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate?
The InChIKey is GBHVZBBWEZREMY-VWYCJHECSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-10-6-9(3)7-11(15-10)8-12(13)14-5-2/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1.
What are the key properties of ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate?
ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate 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 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate is sourced from PubChem (CID 134966430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).