[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate

C21H36O3S — CID 11122179

IUPAC[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOS(C)(=O)=O
InChIInChI=1S/C21H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25(2,22)23/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
InChIKeyNNSZIHZISTXGOU-ZKWNWVNESA-N
MW368.58 g/mol
LogP6.11
Rot. Bonds16

About [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate

[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate (PubChem CID 11122179) has the molecular formula C21H36O3S and a molecular weight of 368.58 g/mol. Its IUPAC name is [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate.

Molecular Properties

Compound Name[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate
PubChem CID11122179
Molecular FormulaC21H36O3S
Molecular Weight368.58 g/mol
Exact Mass368.24
IUPAC Name[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOS(C)(=O)=O
InChIInChI=1S/C21H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25(2,22)23/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
InChIKeyNNSZIHZISTXGOU-ZKWNWVNESA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.58
LogP ≤ 56.11
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate?
The IUPAC name of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate (CID 11122179) is [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate.
What is the SMILES notation for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate?
The canonical SMILES for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOS(C)(=O)=O.
What is the InChIKey of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate?
The InChIKey is NNSZIHZISTXGOU-ZKWNWVNESA-N. The full InChI is InChI=1S/C21H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25(2,22)23/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-.
What are the key properties of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate?
[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate has a molecular weight of 368.58 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] methanesulfonate is sourced from PubChem (CID 11122179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).