[4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate

C23H32O2S — CID 58219190

IUPAC[4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate
SMILESCCCCCCCCc1cc(C)sc1-c1ccc(OC(=O)C(C)C)cc1
InChIInChI=1S/C23H32O2S/c1-5-6-7-8-9-10-11-20-16-18(4)26-22(20)19-12-14-21(15-13-19)25-23(24)17(2)3/h12-17H,5-11H2,1-4H3
InChIKeyWBAMWFUPQSSANA-UHFFFAOYSA-N
MW372.57 g/mol
LogP7.19
Rot. Bonds10

About [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate

[4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate (PubChem CID 58219190) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate
PubChem CID58219190
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name[4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate
SMILESCCCCCCCCc1cc(C)sc1-c1ccc(OC(=O)C(C)C)cc1
InChIInChI=1S/C23H32O2S/c1-5-6-7-8-9-10-11-20-16-18(4)26-22(20)19-12-14-21(15-13-19)25-23(24)17(2)3/h12-17H,5-11H2,1-4H3
InChIKeyWBAMWFUPQSSANA-UHFFFAOYSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
2-[2-[4-[3-(2-hydroxyethyl)-5-methylthiophen-2-yl]phenyl]-5-methylthiophen-3-yl]ethanol
CID 90139445
3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
CID 102295893
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[4-[4-(4-decyl-3-methylphenyl)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152799
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate?
The IUPAC name of [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate (CID 58219190) is [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate is CCCCCCCCc1cc(C)sc1-c1ccc(OC(=O)C(C)C)cc1.
What is the InChIKey of [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate?
The InChIKey is WBAMWFUPQSSANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2S/c1-5-6-7-8-9-10-11-20-16-18(4)26-22(20)19-12-14-21(15-13-19)25-23(24)17(2)3/h12-17H,5-11H2,1-4H3.
What are the key properties of [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate?
[4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate has a molecular weight of 372.57 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate is sourced from PubChem (CID 58219190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).