5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid

C17H26O3S — CID 751059

IUPAC5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid
SMILESCC(C)(C)c1cc(C(=O)CCCC(=O)O)c(C(C)(C)C)s1
InChIInChI=1S/C17H26O3S/c1-16(2,3)13-10-11(15(21-13)17(4,5)6)12(18)8-7-9-14(19)20/h10H,7-9H2,1-6H3,(H,19,20)
InChIKeyJXJUFAUPZICUNJ-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.78
Rot. Bonds5

About 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid

5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid (PubChem CID 751059) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid
PubChem CID751059
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid
SMILESCC(C)(C)c1cc(C(=O)CCCC(=O)O)c(C(C)(C)C)s1
InChIInChI=1S/C17H26O3S/c1-16(2,3)13-10-11(15(21-13)17(4,5)6)12(18)8-7-9-14(19)20/h10H,7-9H2,1-6H3,(H,19,20)
InChIKeyJXJUFAUPZICUNJ-UHFFFAOYSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid (CID 751059) is 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid is CC(C)(C)c1cc(C(=O)CCCC(=O)O)c(C(C)(C)C)s1.
What is the InChIKey of 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid?
The InChIKey is JXJUFAUPZICUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-16(2,3)13-10-11(15(21-13)17(4,5)6)12(18)8-7-9-14(19)20/h10H,7-9H2,1-6H3,(H,19,20).
What are the key properties of 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid?
5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid has a molecular weight of 310.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-ditert-butylthiophen-3-yl)-5-oxopentanoic acid is sourced from PubChem (CID 751059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).