(4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate

C17H23BrO2 — CID 167468968

IUPAC(4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate
SMILESCCC1CCCc2cc(OC(=O)C(C)(C)C)cc(Br)c21
InChIInChI=1S/C17H23BrO2/c1-5-11-7-6-8-12-9-13(10-14(18)15(11)12)20-16(19)17(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyIJBYPDNUXOXGAG-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.23
Rot. Bonds2

About (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate

(4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate (PubChem CID 167468968) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate
PubChem CID167468968
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name(4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate
SMILESCCC1CCCc2cc(OC(=O)C(C)(C)C)cc(Br)c21
InChIInChI=1S/C17H23BrO2/c1-5-11-7-6-8-12-9-13(10-14(18)15(11)12)20-16(19)17(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyIJBYPDNUXOXGAG-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate (CID 167468968) is (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate is CCC1CCCc2cc(OC(=O)C(C)(C)C)cc(Br)c21.
What is the InChIKey of (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate?
The InChIKey is IJBYPDNUXOXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-5-11-7-6-8-12-9-13(10-14(18)15(11)12)20-16(19)17(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate?
(4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate has a molecular weight of 339.27 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 167468968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).