tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate

C18H29BrO3S — CID 171077149

IUPACtert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CO)CCCC(C)(C(=O)OC(C)(C)C)c1cc(Br)cs1
InChIInChI=1S/C18H29BrO3S/c1-16(2,3)22-15(21)18(6,14-10-13(19)11-23-14)9-7-8-17(4,5)12-20/h10-11,20H,7-9,12H2,1-6H3
InChIKeyLPMCNGBWVTZCIK-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate

tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate (PubChem CID 171077149) has the molecular formula C18H29BrO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate
PubChem CID171077149
Molecular FormulaC18H29BrO3S
Molecular Weight405.40 g/mol
Exact Mass404.10
IUPAC Nametert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CO)CCCC(C)(C(=O)OC(C)(C)C)c1cc(Br)cs1
InChIInChI=1S/C18H29BrO3S/c1-16(2,3)22-15(21)18(6,14-10-13(19)11-23-14)9-7-8-17(4,5)12-20/h10-11,20H,7-9,12H2,1-6H3
InChIKeyLPMCNGBWVTZCIK-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate?
The IUPAC name of tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate (CID 171077149) is tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate.
What is the SMILES notation for tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate?
The canonical SMILES for tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate is CC(C)(CO)CCCC(C)(C(=O)OC(C)(C)C)c1cc(Br)cs1.
What is the InChIKey of tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate?
The InChIKey is LPMCNGBWVTZCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO3S/c1-16(2,3)22-15(21)18(6,14-10-13(19)11-23-14)9-7-8-17(4,5)12-20/h10-11,20H,7-9,12H2,1-6H3.
What are the key properties of tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate?
tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate has a molecular weight of 405.40 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromothiophen-2-yl)-7-hydroxy-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171077149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).