4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid

C15H21FO3S — CID 151130208

IUPAC4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid
SMILESCC(CCc1ccc(C(=O)CCCCCF)s1)C(=O)O
InChIInChI=1S/C15H21FO3S/c1-11(15(18)19)6-7-12-8-9-14(20-12)13(17)5-3-2-4-10-16/h8-9,11H,2-7,10H2,1H3,(H,18,19)
InChIKeyMUAWTSYHGRICOX-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.11
Rot. Bonds10

About 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid

4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid (PubChem CID 151130208) has the molecular formula C15H21FO3S and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid
PubChem CID151130208
Molecular FormulaC15H21FO3S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid
SMILESCC(CCc1ccc(C(=O)CCCCCF)s1)C(=O)O
InChIInChI=1S/C15H21FO3S/c1-11(15(18)19)6-7-12-8-9-14(20-12)13(17)5-3-2-4-10-16/h8-9,11H,2-7,10H2,1H3,(H,18,19)
InChIKeyMUAWTSYHGRICOX-UHFFFAOYSA-N
XLogP4.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid (CID 151130208) is 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid is CC(CCc1ccc(C(=O)CCCCCF)s1)C(=O)O.
What is the InChIKey of 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid?
The InChIKey is MUAWTSYHGRICOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3S/c1-11(15(18)19)6-7-12-8-9-14(20-12)13(17)5-3-2-4-10-16/h8-9,11H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid?
4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid has a molecular weight of 300.39 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-fluorohexanoyl)thiophen-2-yl]-2-methylbutanoic acid is sourced from PubChem (CID 151130208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).