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

C16H28O3 — CID 20587128

IUPACtert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C16H28O3/c1-9-10(2)12-6-11(9)7-13(12)14(17)8-15(18)19-16(3,4)5/h9-14,17H,6-8H2,1-5H3
InChIKeyUOGLELIPUFMPIA-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.01
Rot. Bonds3

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

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (PubChem CID 20587128) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
PubChem CID20587128
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C16H28O3/c1-9-10(2)12-6-11(9)7-13(12)14(17)8-15(18)19-16(3,4)5/h9-14,17H,6-8H2,1-5H3
InChIKeyUOGLELIPUFMPIA-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.01
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-hydroxypropanoate?
The IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (CID 20587128) is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is CC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The InChIKey is UOGLELIPUFMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-9-10(2)12-6-11(9)7-13(12)14(17)8-15(18)19-16(3,4)5/h9-14,17H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate has a molecular weight of 268.40 g/mol, XLogP of 3.01, 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-hydroxypropanoate is sourced from PubChem (CID 20587128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).