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

C23H32O2S — CID 15666615

IUPAC2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCc1cc(CCCc2ccccc2)c(CCCCCC(C)(C)C(=O)O)s1
InChIInChI=1S/C23H32O2S/c1-18-17-20(14-10-13-19-11-6-4-7-12-19)21(26-18)15-8-5-9-16-23(2,3)22(24)25/h4,6-7,11-12,17H,5,8-10,13-16H2,1-3H3,(H,24,25)
InChIKeyXUGZZPICKDLWKX-UHFFFAOYSA-N
MW372.57 g/mol
LogP6.45
Rot. Bonds11

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

2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15666615) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15666615
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCc1cc(CCCc2ccccc2)c(CCCCCC(C)(C)C(=O)O)s1
InChIInChI=1S/C23H32O2S/c1-18-17-20(14-10-13-19-11-6-4-7-12-19)21(26-18)15-8-5-9-16-23(2,3)22(24)25/h4,6-7,11-12,17H,5,8-10,13-16H2,1-3H3,(H,24,25)
InChIKeyXUGZZPICKDLWKX-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 56.45
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 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15666615) is 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is Cc1cc(CCCc2ccccc2)c(CCCCCC(C)(C)C(=O)O)s1.
What is the InChIKey of 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is XUGZZPICKDLWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2S/c1-18-17-20(14-10-13-19-11-6-4-7-12-19)21(26-18)15-8-5-9-16-23(2,3)22(24)25/h4,6-7,11-12,17H,5,8-10,13-16H2,1-3H3,(H,24,25).
What are the key properties of 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 372.57 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15666615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).