(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

C29H33O3S+ — CID 169051101

IUPAC(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2c(C)cc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#CC1CCCC1
InChIInChI=1S/C29H33O3S/c1-20-16-25(33-22(3)18-24-12-8-9-13-26(24)33)17-21(2)28(20)31-19-27(30)32-29(4,5)15-14-23-10-6-7-11-23/h8-9,12-13,16-18,23H,6-7,10-11,19H2,1-5H3/q+1
InChIKeyVRKCPMNRUPFFMP-UHFFFAOYSA-N
MW461.65 g/mol
LogP7.40
Rot. Bonds5

About (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (PubChem CID 169051101) has the molecular formula C29H33O3S+ and a molecular weight of 461.65 g/mol. Its IUPAC name is (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
PubChem CID169051101
Molecular FormulaC29H33O3S+
Molecular Weight461.65 g/mol
Exact Mass461.21
IUPAC Name(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2c(C)cc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#CC1CCCC1
InChIInChI=1S/C29H33O3S/c1-20-16-25(33-22(3)18-24-12-8-9-13-26(24)33)17-21(2)28(20)31-19-27(30)32-29(4,5)15-14-23-10-6-7-11-23/h8-9,12-13,16-18,23H,6-7,10-11,19H2,1-5H3/q+1
InChIKeyVRKCPMNRUPFFMP-UHFFFAOYSA-N
XLogP7.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 57.40
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-(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
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050660
[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-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050844
[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
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
[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
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of (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) is (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is Cc1cc(-[s+]2c(C)cc3ccccc32)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-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The InChIKey is VRKCPMNRUPFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33O3S/c1-20-16-25(33-22(3)18-24-12-8-9-13-26(24)33)17-21(2)28(20)31-19-27(30)32-29(4,5)15-14-23-10-6-7-11-23/h8-9,12-13,16-18,23H,6-7,10-11,19H2,1-5H3/q+1.
What are the key properties of (4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate has a molecular weight of 461.65 g/mol, XLogP of 7.40, 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-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169051101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).