tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate

C23H33BrO4 — CID 158405811

IUPACtert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate
SMILESCC(C)CC(CCC(=O)Cc1ccc(Br)cc1)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C23H33BrO4/c1-16(2)14-18(21(26)12-13-22(27)28-23(3,4)5)8-11-20(25)15-17-6-9-19(24)10-7-17/h6-7,9-10,16,18H,8,11-15H2,1-5H3
InChIKeyGYRGWUGUWVIYCQ-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.69
Rot. Bonds11

About tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate

tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate (PubChem CID 158405811) has the molecular formula C23H33BrO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate.

Molecular Properties

Compound Nametert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate
PubChem CID158405811
Molecular FormulaC23H33BrO4
Molecular Weight453.42 g/mol
Exact Mass452.16
IUPAC Nametert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate
SMILESCC(C)CC(CCC(=O)Cc1ccc(Br)cc1)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C23H33BrO4/c1-16(2)14-18(21(26)12-13-22(27)28-23(3,4)5)8-11-20(25)15-17-6-9-19(24)10-7-17/h6-7,9-10,16,18H,8,11-15H2,1-5H3
InChIKeyGYRGWUGUWVIYCQ-UHFFFAOYSA-N
XLogP5.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate?
The IUPAC name of tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate (CID 158405811) is tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate.
What is the SMILES notation for tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate?
The canonical SMILES for tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate is CC(C)CC(CCC(=O)Cc1ccc(Br)cc1)C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate?
The InChIKey is GYRGWUGUWVIYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrO4/c1-16(2)14-18(21(26)12-13-22(27)28-23(3,4)5)8-11-20(25)15-17-6-9-19(24)10-7-17/h6-7,9-10,16,18H,8,11-15H2,1-5H3.
What are the key properties of tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate?
tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate has a molecular weight of 453.42 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-bromophenyl)-5-(2-methylpropyl)-4,8-dioxononanoate is sourced from PubChem (CID 158405811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).