(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate

C24H29O3S+ — CID 169051309

IUPAC(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
SMILESCc1cc(-[s+]2cccc2)cc(C)c1OCC(=O)OC(C)(C)C#CC1CCCC1
InChIInChI=1S/C24H29O3S/c1-18-15-21(28-13-7-8-14-28)16-19(2)23(18)26-17-22(25)27-24(3,4)12-11-20-9-5-6-10-20/h7-8,13-16,20H,5-6,9-10,17H2,1-4H3/q+1
InChIKeyWQMFAVYSHCOIFV-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.94
Rot. Bonds5

About (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate

(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate (PubChem CID 169051309) has the molecular formula C24H29O3S+ and a molecular weight of 397.56 g/mol. Its IUPAC name is (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate.

Molecular Properties

Compound Name(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
PubChem CID169051309
Molecular FormulaC24H29O3S+
Molecular Weight397.56 g/mol
Exact Mass397.18
IUPAC Name(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
SMILESCc1cc(-[s+]2cccc2)cc(C)c1OCC(=O)OC(C)(C)C#CC1CCCC1
InChIInChI=1S/C24H29O3S/c1-18-15-21(28-13-7-8-14-28)16-19(2)23(18)26-17-22(25)27-24(3,4)12-11-20-9-5-6-10-20/h7-8,13-16,20H,5-6,9-10,17H2,1-4H3/q+1
InChIKeyWQMFAVYSHCOIFV-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051077
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051101
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[4-(2,3-dimethylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169050839
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050537
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050993
tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051011
2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017123
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051270
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051090

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
The IUPAC name of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate (CID 169051309) is (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate.
What is the SMILES notation for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
The canonical SMILES for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate is Cc1cc(-[s+]2cccc2)cc(C)c1OCC(=O)OC(C)(C)C#CC1CCCC1.
What is the InChIKey of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
The InChIKey is WQMFAVYSHCOIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29O3S/c1-18-15-21(28-13-7-8-14-28)16-19(2)23(18)26-17-22(25)27-24(3,4)12-11-20-9-5-6-10-20/h7-8,13-16,20H,5-6,9-10,17H2,1-4H3/q+1.
What are the key properties of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate has a molecular weight of 397.56 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate is sourced from PubChem (CID 169051309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).