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

C20H26O2S — CID 15666603

IUPAC7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1sccc1CCCc1ccccc1
InChIInChI=1S/C20H26O2S/c21-20(22)14-7-2-1-6-13-19-18(15-16-23-19)12-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)
InChIKeyWSDYSQYMVNCBGT-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.50
Rot. Bonds11

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

7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15666603) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15666603
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1sccc1CCCc1ccccc1
InChIInChI=1S/C20H26O2S/c21-20(22)14-7-2-1-6-13-19-18(15-16-23-19)12-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)
InChIKeyWSDYSQYMVNCBGT-UHFFFAOYSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15666603) is 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is O=C(O)CCCCCCc1sccc1CCCc1ccccc1.
What is the InChIKey of 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is WSDYSQYMVNCBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c21-20(22)14-7-2-1-6-13-19-18(15-16-23-19)12-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22).
What are the key properties of 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 330.49 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15666603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).