ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate

C13H20O3 — CID 11424625

IUPACethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2(C)C
InChIInChI=1S/C13H20O3/c1-4-16-11(14)6-8-5-9-7-10(12(8)15)13(9,2)3/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyUOJCEOGWSBQHDC-UTLUCORTSA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds3

About ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate

ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate (PubChem CID 11424625) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
PubChem CID11424625
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2(C)C
InChIInChI=1S/C13H20O3/c1-4-16-11(14)6-8-5-9-7-10(12(8)15)13(9,2)3/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyUOJCEOGWSBQHDC-UTLUCORTSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate (CID 11424625) is ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate is CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=O)C2(C)C.
What is the InChIKey of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
The InChIKey is UOJCEOGWSBQHDC-UTLUCORTSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-16-11(14)6-8-5-9-7-10(12(8)15)13(9,2)3/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate?
ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate is sourced from PubChem (CID 11424625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).