ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate

C12H18O3 — CID 14302214

IUPACethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate
SMILESCCOC(=O)C[C@]12CC[C@H]1CCCC2=O
InChIInChI=1S/C12H18O3/c1-2-15-11(14)8-12-7-6-9(12)4-3-5-10(12)13/h9H,2-8H2,1H3/t9-,12-/m1/s1
InChIKeyJKUYSXJHVYMEDO-BXKDBHETSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate

ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate (PubChem CID 14302214) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate
PubChem CID14302214
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate
SMILESCCOC(=O)C[C@]12CC[C@H]1CCCC2=O
InChIInChI=1S/C12H18O3/c1-2-15-11(14)8-12-7-6-9(12)4-3-5-10(12)13/h9H,2-8H2,1H3/t9-,12-/m1/s1
InChIKeyJKUYSXJHVYMEDO-BXKDBHETSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate?
The IUPAC name of ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate (CID 14302214) is ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate is CCOC(=O)C[C@]12CC[C@H]1CCCC2=O.
What is the InChIKey of ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate?
The InChIKey is JKUYSXJHVYMEDO-BXKDBHETSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-11(14)8-12-7-6-9(12)4-3-5-10(12)13/h9H,2-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate?
ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,6R)-2-oxo-1-bicyclo[4.2.0]octanyl]acetate is sourced from PubChem (CID 14302214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).