2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate

C17H22O2S — CID 531192

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate
SMILESC=C(C)C#CC(OC(=O)Cc1cccs1)C(C)CCC
InChIInChI=1S/C17H22O2S/c1-5-7-14(4)16(10-9-13(2)3)19-17(18)12-15-8-6-11-20-15/h6,8,11,14,16H,2,5,7,12H2,1,3-4H3
InChIKeyQKADLVHQHBTJMI-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.22
Rot. Bonds6

About 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate

2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate (PubChem CID 531192) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate
PubChem CID531192
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate
SMILESC=C(C)C#CC(OC(=O)Cc1cccs1)C(C)CCC
InChIInChI=1S/C17H22O2S/c1-5-7-14(4)16(10-9-13(2)3)19-17(18)12-15-8-6-11-20-15/h6,8,11,14,16H,2,5,7,12H2,1,3-4H3
InChIKeyQKADLVHQHBTJMI-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-thienylacetate
CID 93657
Icosa-5,8,11,14-tetraenoic acid 2-thiophen-2-yl-ethyl ester
CID 11825838
Ethyl 2-(5-methylthiophen-3-yl)acetate
CID 64985223
Ethyl 2-methyl-2-(thiophen-2-yl)propanoate
CID 21099804
2-(3-Methylthiophen-2-yl)propanoic acid
CID 63992884
[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
CID 163186129
2-Thiopheneacetic acid, cyclohexyl ester
CID 558138
Methyl 2-(thiophen-2-yl)propanoate
CID 12819459
Ethyl 2,2-difluoro-2-(3-methylthiophen-2-yl)acetate
CID 79990890
Methyl 3,3-dimethyl-2-(thiophen-2-yl)butanoate
CID 155821711
Ethyl 2-(thiophen-2-yl)-2-((trifluoromethyl)thio)penta-3,4-dienoate
CID 126961921
2-Thiopheneacetic acid, hexyl ester
CID 566128

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate (CID 531192) is 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate is C=C(C)C#CC(OC(=O)Cc1cccs1)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate?
The InChIKey is QKADLVHQHBTJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-5-7-14(4)16(10-9-13(2)3)19-17(18)12-15-8-6-11-20-15/h6,8,11,14,16H,2,5,7,12H2,1,3-4H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate?
2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate has a molecular weight of 290.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yl 2-thiophen-2-ylacetate is sourced from PubChem (CID 531192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).