8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid

C17H26O4S — CID 4270643

IUPAC8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
SMILESO=C(O)CCCCCCCc1ccc(CCCCC(=O)O)s1
InChIInChI=1S/C17H26O4S/c18-16(19)10-5-3-1-2-4-8-14-12-13-15(22-14)9-6-7-11-17(20)21/h12-13H,1-11H2,(H,18,19)(H,20,21)
InChIKeyRBSQUDBHEKLHCQ-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.51
Rot. Bonds13

About 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid

8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid (PubChem CID 4270643) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
PubChem CID4270643
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
SMILESO=C(O)CCCCCCCc1ccc(CCCCC(=O)O)s1
InChIInChI=1S/C17H26O4S/c18-16(19)10-5-3-1-2-4-8-14-12-13-15(22-14)9-6-7-11-17(20)21/h12-13H,1-11H2,(H,18,19)(H,20,21)
InChIKeyRBSQUDBHEKLHCQ-UHFFFAOYSA-N
XLogP4.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
10-(5-formylthiophen-2-yl)decanoic acid
CID 20555746
6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid
CID 593072
7-[5-(3-phenylpropyl)thiophen-2-yl]heptanamide
CID 15667483
4-[5-(acetamidomethyl)thiophen-2-yl]butanoic acid
CID 121222692
methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
CID 10735941
CID 85472248
CID 85472248
15-phenylpentadecanoic acid
CID 2737151
9-(oxiren-2-yl)nonanoic acid
CID 141359702
7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
CID 54320936
4-(5-thiophen-2-ylthiophen-2-yl)butanoic acid
CID 70912798

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid?
The IUPAC name of 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid (CID 4270643) is 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid.
What is the SMILES notation for 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid?
The canonical SMILES for 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid is O=C(O)CCCCCCCc1ccc(CCCCC(=O)O)s1.
What is the InChIKey of 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid?
The InChIKey is RBSQUDBHEKLHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c18-16(19)10-5-3-1-2-4-8-14-12-13-15(22-14)9-6-7-11-17(20)21/h12-13H,1-11H2,(H,18,19)(H,20,21).
What are the key properties of 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid?
8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid has a molecular weight of 326.46 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid is sourced from PubChem (CID 4270643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).