7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid

C20H26O3S — CID 15666581

IUPAC7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1csc(CCCc2ccc(O)cc2)c1
InChIInChI=1S/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)
InChIKeyAMKKYYBUIIENSF-UHFFFAOYSA-N
MW346.49 g/mol
LogP5.21
Rot. Bonds11

About 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid

7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid (PubChem CID 15666581) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid
PubChem CID15666581
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1csc(CCCc2ccc(O)cc2)c1
InChIInChI=1S/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)
InChIKeyAMKKYYBUIIENSF-UHFFFAOYSA-N
XLogP5.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
The IUPAC name of 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid (CID 15666581) is 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid.
What is the SMILES notation for 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
The canonical SMILES for 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid is O=C(O)CCCCCCc1csc(CCCc2ccc(O)cc2)c1.
What is the InChIKey of 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
The InChIKey is AMKKYYBUIIENSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23).
What are the key properties of 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid has a molecular weight of 346.49 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid is sourced from PubChem (CID 15666581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).