ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate

C11H18O3 — CID 14958327

IUPACethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCCOC(=O)CC1(O)CC2CCC1C2
InChIInChI=1S/C11H18O3/c1-2-14-10(12)7-11(13)6-8-3-4-9(11)5-8/h8-9,13H,2-7H2,1H3
InChIKeyHPDGVIFDXDEOSG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds3

About ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate

ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 14958327) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID14958327
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCCOC(=O)CC1(O)CC2CCC1C2
InChIInChI=1S/C11H18O3/c1-2-14-10(12)7-11(13)6-8-3-4-9(11)5-8/h8-9,13H,2-7H2,1H3
InChIKeyHPDGVIFDXDEOSG-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate (CID 14958327) is ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate is CCOC(=O)CC1(O)CC2CCC1C2.
What is the InChIKey of ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is HPDGVIFDXDEOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-10(12)7-11(13)6-8-3-4-9(11)5-8/h8-9,13H,2-7H2,1H3.
What are the key properties of ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 14958327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).