2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate

C15H20O2S — CID 531190

IUPAC2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate
SMILESCCC#CC(CC(C)C)OC(=O)Cc1cccs1
InChIInChI=1S/C15H20O2S/c1-4-5-7-13(10-12(2)3)17-15(16)11-14-8-6-9-18-14/h6,8-9,12-13H,4,10-11H2,1-3H3
InChIKeyPWPBUBHLPVWYDJ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.66
Rot. Bonds5

About 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate

2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate (PubChem CID 531190) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate
PubChem CID531190
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate
SMILESCCC#CC(CC(C)C)OC(=O)Cc1cccs1
InChIInChI=1S/C15H20O2S/c1-4-5-7-13(10-12(2)3)17-15(16)11-14-8-6-9-18-14/h6,8-9,12-13H,4,10-11H2,1-3H3
InChIKeyPWPBUBHLPVWYDJ-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.66
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

Methyl thiophen-2-acetate
CID 88055
Ethyl 2-thienylacetate
CID 93657
alpha-Methyl-2-thiopheneacetic acid
CID 3016922
Icosa-5,8,11,14-tetraenoic acid 2-thiophen-2-yl-ethyl ester
CID 11825838
Ethyl 2,2-difluoro-2-(thiophen-2-yl)acetate
CID 10512456
Ethyl 2-(5-methylthiophen-3-yl)acetate
CID 64985223
Ethyl 2-methyl-2-(thiophen-2-yl)propanoate
CID 21099804
[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
CID 163186129
[(E,5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
CID 163188281
2-Thiopheneacetic acid, cyclohexyl ester
CID 558138
2-Thiopheneacetic acid, allyl ester
CID 566080
Methyl 2-(thiophen-2-yl)propanoate
CID 12819459

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate?
The IUPAC name of 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate (CID 531190) is 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate.
What is the SMILES notation for 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate?
The canonical SMILES for 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate is CCC#CC(CC(C)C)OC(=O)Cc1cccs1.
What is the InChIKey of 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate?
The InChIKey is PWPBUBHLPVWYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-4-5-7-13(10-12(2)3)17-15(16)11-14-8-6-9-18-14/h6,8-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate?
2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate has a molecular weight of 264.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-5-yn-4-yl 2-thiophen-2-ylacetate is sourced from PubChem (CID 531190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).