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

C20H23O3S+ — CID 169051422

IUPAC2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
SMILESCC#CC(C)(C)OC(=O)COc1c(C)cc(-[s+]2cccc2)cc1C
InChIInChI=1S/C20H23O3S/c1-6-9-20(4,5)23-18(21)14-22-19-15(2)12-17(13-16(19)3)24-10-7-8-11-24/h7-8,10-13H,14H2,1-5H3/q+1
InChIKeyYJRVMSKTHQPEJV-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.77
Rot. Bonds5

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

2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate (PubChem CID 169051422) has the molecular formula C20H23O3S+ and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate.

Molecular Properties

Compound Name2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
PubChem CID169051422
Molecular FormulaC20H23O3S+
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC Name2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
SMILESCC#CC(C)(C)OC(=O)COc1c(C)cc(-[s+]2cccc2)cc1C
InChIInChI=1S/C20H23O3S/c1-6-9-20(4,5)23-18(21)14-22-19-15(2)12-17(13-16(19)3)24-10-7-8-11-24/h7-8,10-13H,14H2,1-5H3/q+1
InChIKeyYJRVMSKTHQPEJV-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.77
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

(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051309
(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-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
[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 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
The IUPAC name of 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate (CID 169051422) is 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate.
What is the SMILES notation for 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
The canonical SMILES for 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate is CC#CC(C)(C)OC(=O)COc1c(C)cc(-[s+]2cccc2)cc1C.
What is the InChIKey of 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
The InChIKey is YJRVMSKTHQPEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O3S/c1-6-9-20(4,5)23-18(21)14-22-19-15(2)12-17(13-16(19)3)24-10-7-8-11-24/h7-8,10-13H,14H2,1-5H3/q+1.
What are the key properties of 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate?
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate has a molecular weight of 343.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate is sourced from PubChem (CID 169051422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).