7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

C20H26O3S — CID 15666631

IUPAC7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC(O)c1sccc1CCCc1ccccc1
InChIInChI=1S/C20H26O3S/c21-18(12-5-2-6-13-19(22)23)20-17(14-15-24-20)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15,18,21H,2,5-7,10-13H2,(H,22,23)
InChIKeyXOYPBJNDYVGTKE-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.99
Rot. Bonds11

About 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15666631) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15666631
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC(O)c1sccc1CCCc1ccccc1
InChIInChI=1S/C20H26O3S/c21-18(12-5-2-6-13-19(22)23)20-17(14-15-24-20)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15,18,21H,2,5-7,10-13H2,(H,22,23)
InChIKeyXOYPBJNDYVGTKE-UHFFFAOYSA-N
XLogP4.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.99
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-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15666631) is 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is O=C(O)CCCCCC(O)c1sccc1CCCc1ccccc1.
What is the InChIKey of 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is XOYPBJNDYVGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c21-18(12-5-2-6-13-19(22)23)20-17(14-15-24-20)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15,18,21H,2,5-7,10-13H2,(H,22,23).
What are the key properties of 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 346.49 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15666631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).