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

C17H30O3 — CID 20587127

IUPACtert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCC1C2CC(C1C)C(C(C)(O)CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H30O3/c1-10-11(2)13-7-12(10)8-14(13)17(6,19)9-15(18)20-16(3,4)5/h10-14,19H,7-9H2,1-6H3
InChIKeyPBEAOYAFSHWJSI-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.40
Rot. Bonds3

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

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 20587127) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID20587127
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCC1C2CC(C1C)C(C(C)(O)CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H30O3/c1-10-11(2)13-7-12(10)8-14(13)17(6,19)9-15(18)20-16(3,4)5/h10-14,19H,7-9H2,1-6H3
InChIKeyPBEAOYAFSHWJSI-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 20587127) is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is CC1C2CC(C1C)C(C(C)(O)CC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is PBEAOYAFSHWJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-10-11(2)13-7-12(10)8-14(13)17(6,19)9-15(18)20-16(3,4)5/h10-14,19H,7-9H2,1-6H3.
What are the key properties of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 282.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 20587127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).