[(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate

C14H20O2S — CID 5353158

IUPAC[(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate
SMILESCCCC/C=C/C(C)OC(=O)Cc1cccs1
InChIInChI=1S/C14H20O2S/c1-3-4-5-6-8-12(2)16-14(15)11-13-9-7-10-17-13/h6-10,12H,3-5,11H2,1-2H3/b8-6+
InChIKeyYDNAYZGNNTUALT-SOFGYWHQSA-N
MW252.38 g/mol
LogP3.97
Rot. Bonds7

About [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate

[(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate (PubChem CID 5353158) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate
PubChem CID5353158
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name[(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate
SMILESCCCC/C=C/C(C)OC(=O)Cc1cccs1
InChIInChI=1S/C14H20O2S/c1-3-4-5-6-8-12(2)16-14(15)11-13-9-7-10-17-13/h6-10,12H,3-5,11H2,1-2H3/b8-6+
InChIKeyYDNAYZGNNTUALT-SOFGYWHQSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-thenoate
CID 76052
Ethyl 2-thiopheneglyoxylate
CID 77693
Methyl thiophen-2-acetate
CID 88055
Ethyl 2-thienylacetate
CID 93657
Butyl 2-thenoate
CID 91997
Ethyl 4-(2-thienyl)butanoate
CID 10330368
Icosa-5,8,11,14-tetraenoic acid thiophen-2-ylmethyl ester
CID 10294441
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
2-Thiophenecarboxylic acid, propyl ester
CID 573763
2-Thiophenecarboxylic acid, dodecyl ester
CID 573797
Ethyl 2-(5-methylthiophen-3-yl)acetate
CID 64985223

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate?
The IUPAC name of [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate (CID 5353158) is [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate is CCCC/C=C/C(C)OC(=O)Cc1cccs1.
What is the InChIKey of [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate?
The InChIKey is YDNAYZGNNTUALT-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H20O2S/c1-3-4-5-6-8-12(2)16-14(15)11-13-9-7-10-17-13/h6-10,12H,3-5,11H2,1-2H3/b8-6+.
What are the key properties of [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate?
[(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate has a molecular weight of 252.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 5353158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).