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

C25H36O2S — CID 10294441

IUPACthiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cccs1
InChIInChI=1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(26)27-23-24-20-19-22-28-24/h6-7,9-10,12-13,15-16,19-20,22H,2-5,8,11,14,17-18,21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyJVBGBRBEKHETSN-DOFZRALJSA-N
MW400.63 g/mol
LogP7.94
Rot. Bonds16

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

thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 10294441) has the molecular formula C25H36O2S and a molecular weight of 400.63 g/mol. Its IUPAC name is thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID10294441
Molecular FormulaC25H36O2S
Molecular Weight400.63 g/mol
Exact Mass400.24
IUPAC Namethiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cccs1
InChIInChI=1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(26)27-23-24-20-19-22-28-24/h6-7,9-10,12-13,15-16,19-20,22H,2-5,8,11,14,17-18,21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyJVBGBRBEKHETSN-DOFZRALJSA-N
XLogP7.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 57.94
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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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 10294441) is thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for thiophen-2-ylmethyl (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)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is JVBGBRBEKHETSN-DOFZRALJSA-N. The full InChI is InChI=1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(26)27-23-24-20-19-22-28-24/h6-7,9-10,12-13,15-16,19-20,22H,2-5,8,11,14,17-18,21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 400.63 g/mol, XLogP of 7.94, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 10294441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).