7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

C21H28O2S — CID 15666613

IUPAC7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCc1cc(CCCc2ccccc2)c(CCCCCCC(=O)O)s1
InChIInChI=1S/C21H28O2S/c1-17-16-19(13-9-12-18-10-5-4-6-11-18)20(24-17)14-7-2-3-8-15-21(22)23/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23)
InChIKeyKLFUWYTYDFTCPX-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.81
Rot. Bonds11

About 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15666613) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15666613
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCc1cc(CCCc2ccccc2)c(CCCCCCC(=O)O)s1
InChIInChI=1S/C21H28O2S/c1-17-16-19(13-9-12-18-10-5-4-6-11-18)20(24-17)14-7-2-3-8-15-21(22)23/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23)
InChIKeyKLFUWYTYDFTCPX-UHFFFAOYSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.81
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-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15666613) is 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is Cc1cc(CCCc2ccccc2)c(CCCCCCC(=O)O)s1.
What is the InChIKey of 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is KLFUWYTYDFTCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-17-16-19(13-9-12-18-10-5-4-6-11-18)20(24-17)14-7-2-3-8-15-21(22)23/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23).
What are the key properties of 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 344.52 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15666613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).