(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

C22H36O3 — CID 18336218

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-5-22(11-15-6-7-17(22)8-15)25-20(23)12-21(4,24)19-10-16-9-18(19)14(3)13(16)2/h13-19,24H,5-12H2,1-4H3
InChIKeyNBOUFRSZNWMKAJ-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.57
Rot. Bonds5

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 18336218) 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-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID18336218
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-5-22(11-15-6-7-17(22)8-15)25-20(23)12-21(4,24)19-10-16-9-18(19)14(3)13(16)2/h13-19,24H,5-12H2,1-4H3
InChIKeyNBOUFRSZNWMKAJ-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
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-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 18336218) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is CCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is NBOUFRSZNWMKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-22(11-15-6-7-17(22)8-15)25-20(23)12-21(4,24)19-10-16-9-18(19)14(3)13(16)2/h13-19,24H,5-12H2,1-4H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 348.53 g/mol, XLogP of 4.57, 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-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 18336218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).