6-(5-propanoylthiophen-2-yl)hexanoic acid

C13H18O3S — CID 2173301

IUPAC6-(5-propanoylthiophen-2-yl)hexanoic acid
SMILESCCC(=O)c1ccc(CCCCCC(=O)O)s1
InChIInChI=1S/C13H18O3S/c1-2-11(14)12-9-8-10(17-12)6-4-3-5-7-13(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyKNXLDCOHLJMGGF-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.53
Rot. Bonds8

About 6-(5-propanoylthiophen-2-yl)hexanoic acid

6-(5-propanoylthiophen-2-yl)hexanoic acid (PubChem CID 2173301) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-(5-propanoylthiophen-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-propanoylthiophen-2-yl)hexanoic acid
PubChem CID2173301
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name6-(5-propanoylthiophen-2-yl)hexanoic acid
SMILESCCC(=O)c1ccc(CCCCCC(=O)O)s1
InChIInChI=1S/C13H18O3S/c1-2-11(14)12-9-8-10(17-12)6-4-3-5-7-13(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyKNXLDCOHLJMGGF-UHFFFAOYSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.53
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 6-(5-propanoylthiophen-2-yl)hexanoic acid?
The IUPAC name of 6-(5-propanoylthiophen-2-yl)hexanoic acid (CID 2173301) is 6-(5-propanoylthiophen-2-yl)hexanoic acid.
What is the SMILES notation for 6-(5-propanoylthiophen-2-yl)hexanoic acid?
The canonical SMILES for 6-(5-propanoylthiophen-2-yl)hexanoic acid is CCC(=O)c1ccc(CCCCCC(=O)O)s1.
What is the InChIKey of 6-(5-propanoylthiophen-2-yl)hexanoic acid?
The InChIKey is KNXLDCOHLJMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-11(14)12-9-8-10(17-12)6-4-3-5-7-13(15)16/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 6-(5-propanoylthiophen-2-yl)hexanoic acid?
6-(5-propanoylthiophen-2-yl)hexanoic acid has a molecular weight of 254.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-propanoylthiophen-2-yl)hexanoic acid is sourced from PubChem (CID 2173301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).