tert-butyl 4-(4-bromophenyl)butanoate

C14H19BrO2 — CID 58473566

IUPACtert-butyl 4-(4-bromophenyl)butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,3)17-13(16)6-4-5-11-7-9-12(15)10-8-11/h7-10H,4-6H2,1-3H3
InChIKeyDULYJPASNJYZTD-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 4-(4-bromophenyl)butanoate

tert-butyl 4-(4-bromophenyl)butanoate (PubChem CID 58473566) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)butanoate
PubChem CID58473566
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Nametert-butyl 4-(4-bromophenyl)butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,3)17-13(16)6-4-5-11-7-9-12(15)10-8-11/h7-10H,4-6H2,1-3H3
InChIKeyDULYJPASNJYZTD-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)butanoate?
The IUPAC name of tert-butyl 4-(4-bromophenyl)butanoate (CID 58473566) is tert-butyl 4-(4-bromophenyl)butanoate.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)butanoate?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)butanoate is CC(C)(C)OC(=O)CCCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)butanoate?
The InChIKey is DULYJPASNJYZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,3)17-13(16)6-4-5-11-7-9-12(15)10-8-11/h7-10H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromophenyl)butanoate?
tert-butyl 4-(4-bromophenyl)butanoate has a molecular weight of 299.21 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)butanoate is sourced from PubChem (CID 58473566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).