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

C22H30O2S — CID 15666614

IUPAC2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCc1cc(CCCc2ccccc2)c(CCCCCC(C)C(=O)O)s1
InChIInChI=1S/C22H30O2S/c1-17(22(23)24)10-5-3-8-15-21-20(16-18(2)25-21)14-9-13-19-11-6-4-7-12-19/h4,6-7,11-12,16-17H,3,5,8-10,13-15H2,1-2H3,(H,23,24)
InChIKeyXHWVSVODLQKTPR-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.06
Rot. Bonds11

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

2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15666614) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15666614
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCc1cc(CCCc2ccccc2)c(CCCCCC(C)C(=O)O)s1
InChIInChI=1S/C22H30O2S/c1-17(22(23)24)10-5-3-8-15-21-20(16-18(2)25-21)14-9-13-19-11-6-4-7-12-19/h4,6-7,11-12,16-17H,3,5,8-10,13-15H2,1-2H3,(H,23,24)
InChIKeyXHWVSVODLQKTPR-UHFFFAOYSA-N
XLogP6.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.06
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-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15666614) is 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is Cc1cc(CCCc2ccccc2)c(CCCCCC(C)C(=O)O)s1.
What is the InChIKey of 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is XHWVSVODLQKTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-17(22(23)24)10-5-3-8-15-21-20(16-18(2)25-21)14-9-13-19-11-6-4-7-12-19/h4,6-7,11-12,16-17H,3,5,8-10,13-15H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 358.55 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[5-methyl-3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15666614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).