(2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

C22H36O3 — CID 18336224

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(O)CC2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-4-22(12-15-5-6-18(22)7-15)25-21(24)11-19(23)9-17-8-16-10-20(17)14(3)13(16)2/h13-20,23H,4-12H2,1-3H3
InChIKeyHVIJWCGNJKEYCI-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.57
Rot. Bonds6

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 18336224) 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) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID18336224
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(O)CC2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-4-22(12-15-5-6-18(22)7-15)25-21(24)11-19(23)9-17-8-16-10-20(17)14(3)13(16)2/h13-20,23H,4-12H2,1-3H3
InChIKeyHVIJWCGNJKEYCI-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 18336224) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(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) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is CCC1(OC(=O)CC(O)CC2CC3CC2C(C)C3C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is HVIJWCGNJKEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-22(12-15-5-6-18(22)7-15)25-21(24)11-19(23)9-17-8-16-10-20(17)14(3)13(16)2/h13-20,23H,4-12H2,1-3H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 348.53 g/mol, XLogP of 4.57, 6 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) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 18336224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).