[(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate

C23H39NO2S — CID 54754813

IUPAC[(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate
SMILESCC/C=C\CCCC/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCS
InChIInChI=1S/C23H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-23(25)24-20-22-27/h3-4,9-10,12-13,15-16,27H,2,5-8,11,14,17-22H2,1H3,(H,24,25)/b4-3-,10-9-,13-12-,16-15-
InChIKeyMFDJXMNVDUMZAU-YYYDQDOQSA-N
MW393.64 g/mol
LogP6.79
Rot. Bonds17

About [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate

[(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate (PubChem CID 54754813) has the molecular formula C23H39NO2S and a molecular weight of 393.64 g/mol. Its IUPAC name is [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Name[(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate
PubChem CID54754813
Molecular FormulaC23H39NO2S
Molecular Weight393.64 g/mol
Exact Mass393.27
IUPAC Name[(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate
SMILESCC/C=C\CCCC/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCS
InChIInChI=1S/C23H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-23(25)24-20-22-27/h3-4,9-10,12-13,15-16,27H,2,5-8,11,14,17-22H2,1H3,(H,24,25)/b4-3-,10-9-,13-12-,16-15-
InChIKeyMFDJXMNVDUMZAU-YYYDQDOQSA-N
XLogP6.79
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 56.79
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate?
The IUPAC name of [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate (CID 54754813) is [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate?
The canonical SMILES for [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate is CC/C=C\CCCC/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCS.
What is the InChIKey of [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate?
The InChIKey is MFDJXMNVDUMZAU-YYYDQDOQSA-N. The full InChI is InChI=1S/C23H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-23(25)24-20-22-27/h3-4,9-10,12-13,15-16,27H,2,5-8,11,14,17-22H2,1H3,(H,24,25)/b4-3-,10-9-,13-12-,16-15-.
What are the key properties of [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate?
[(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate has a molecular weight of 393.64 g/mol, XLogP of 6.79, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,8Z,11Z,17Z)-icosa-5,8,11,17-tetraenyl] N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 54754813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).