(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C22H36O3 — CID 18336223

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(O)C2C(C)C3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-5-22(11-15-6-7-16(22)8-15)25-20(24)10-19(23)21-14(4)17-9-18(21)13(3)12(17)2/h12-19,21,23H,5-11H2,1-4H3
InChIKeyOIYSSFMFOOMBJN-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.42
Rot. Bonds5

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 18336223) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID18336223
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(O)C2C(C)C3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-5-22(11-15-6-7-16(22)8-15)25-20(24)10-19(23)21-14(4)17-9-18(21)13(3)12(17)2/h12-19,21,23H,5-11H2,1-4H3
InChIKeyOIYSSFMFOOMBJN-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 18336223) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CCC1(OC(=O)CC(O)C2C(C)C3CC2C(C)C3C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is OIYSSFMFOOMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-22(11-15-6-7-16(22)8-15)25-20(24)10-19(23)21-14(4)17-9-18(21)13(3)12(17)2/h12-19,21,23H,5-11H2,1-4H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 348.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 18336223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).