5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid

C11H12Br2O3S — CID 80532588

IUPAC5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H12Br2O3S/c1-11(2,5-9(15)16)4-7(14)8-3-6(12)10(13)17-8/h3H,4-5H2,1-2H3,(H,15,16)
InChIKeyODHMRIWTPYHWER-UHFFFAOYSA-N
MW384.09 g/mol
LogP4.35
Rot. Bonds5

About 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid

5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 80532588) has the molecular formula C11H12Br2O3S and a molecular weight of 384.09 g/mol. Its IUPAC name is 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID80532588
Molecular FormulaC11H12Br2O3S
Molecular Weight384.09 g/mol
Exact Mass381.89
IUPAC Name5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H12Br2O3S/c1-11(2,5-9(15)16)4-7(14)8-3-6(12)10(13)17-8/h3H,4-5H2,1-2H3,(H,15,16)
InChIKeyODHMRIWTPYHWER-UHFFFAOYSA-N
XLogP4.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.09
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid (CID 80532588) is 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ODHMRIWTPYHWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3S/c1-11(2,5-9(15)16)4-7(14)8-3-6(12)10(13)17-8/h3H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 384.09 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 80532588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).