2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C26H38O2S — CID 11825838

IUPAC2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1cccs1
InChIInChI=1S/C26H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27)28-23-22-25-20-19-24-29-25/h6-7,9-10,12-13,15-16,19-20,24H,2-5,8,11,14,17-18,21-23H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyZNGWAJZYXIXAAF-DOFZRALJSA-N
MW414.66 g/mol
LogP7.98
Rot. Bonds17

About 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 11825838) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID11825838
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1cccs1
InChIInChI=1S/C26H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27)28-23-22-25-20-19-24-29-25/h6-7,9-10,12-13,15-16,19-20,24H,2-5,8,11,14,17-18,21-23H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyZNGWAJZYXIXAAF-DOFZRALJSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.98
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

4-(2-Thienyl)butanoic acid methyl ester
CID 140766
Methyl thiophen-2-acetate
CID 88055
Ethyl 2-thienylacetate
CID 93657
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
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-3-yl-ethyl ester
CID 11015192
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
Sodium thiophen-2-acetate
CID 23678825
Potassium 2-thienylacetate
CID 23696799

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 11825838) is 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1cccs1.
What is the InChIKey of 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is ZNGWAJZYXIXAAF-DOFZRALJSA-N. The full InChI is InChI=1S/C26H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27)28-23-22-25-20-19-24-29-25/h6-7,9-10,12-13,15-16,19-20,24H,2-5,8,11,14,17-18,21-23H2,1H3/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 414.66 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 11825838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).