2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate

C16H20O2S — CID 531191

IUPAC2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)Cc1cccs1
InChIInChI=1S/C16H20O2S/c1-12(2)7-8-14(10-13(3)4)18-16(17)11-15-6-5-9-19-15/h5-6,9,13-14H,1,10-11H2,2-4H3
InChIKeyUKBQFFHWLIDUGX-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.83
Rot. Bonds5

About 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate

2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate (PubChem CID 531191) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate
PubChem CID531191
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)Cc1cccs1
InChIInChI=1S/C16H20O2S/c1-12(2)7-8-14(10-13(3)4)18-16(17)11-15-6-5-9-19-15/h5-6,9,13-14H,1,10-11H2,2-4H3
InChIKeyUKBQFFHWLIDUGX-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate?
The IUPAC name of 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate (CID 531191) is 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate.
What is the SMILES notation for 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate?
The canonical SMILES for 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate is C=C(C)C#CC(CC(C)C)OC(=O)Cc1cccs1.
What is the InChIKey of 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate?
The InChIKey is UKBQFFHWLIDUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-12(2)7-8-14(10-13(3)4)18-16(17)11-15-6-5-9-19-15/h5-6,9,13-14H,1,10-11H2,2-4H3.
What are the key properties of 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate?
2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate has a molecular weight of 276.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloct-7-en-5-yn-4-yl 2-thiophen-2-ylacetate is sourced from PubChem (CID 531191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).