tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate

C16H21BrO2 — CID 58502507

IUPACtert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H21BrO2/c1-16(2,3)19-15(18)9-11-4-5-13-10-14(17)7-6-12(13)8-11/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyPEGVTGHEIXQVRJ-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate

tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate (PubChem CID 58502507) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
PubChem CID58502507
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Nametert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H21BrO2/c1-16(2,3)19-15(18)9-11-4-5-13-10-14(17)7-6-12(13)8-11/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyPEGVTGHEIXQVRJ-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The IUPAC name of tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate (CID 58502507) is tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate is CC(C)(C)OC(=O)CC1CCc2cc(Br)ccc2C1.
What is the InChIKey of tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The InChIKey is PEGVTGHEIXQVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-16(2,3)19-15(18)9-11-4-5-13-10-14(17)7-6-12(13)8-11/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate has a molecular weight of 325.25 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate is sourced from PubChem (CID 58502507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).