[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate

C23H37NO2S — CID 56649285

IUPAC[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCS
InChIInChI=1S/C23H37NO2S/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/h3-4,6-7,9-10,12-13,15-16,27H,2,5,8,11,14,17-22H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyLBCKSQPZSIEYQT-JLNKQSITSA-N
MW391.62 g/mol
LogP6.56
Rot. Bonds16

About [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate

[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate (PubChem CID 56649285) has the molecular formula C23H37NO2S and a molecular weight of 391.62 g/mol. Its IUPAC name is [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Name[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate
PubChem CID56649285
Molecular FormulaC23H37NO2S
Molecular Weight391.62 g/mol
Exact Mass391.25
IUPAC Name[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCS
InChIInChI=1S/C23H37NO2S/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/h3-4,6-7,9-10,12-13,15-16,27H,2,5,8,11,14,17-22H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyLBCKSQPZSIEYQT-JLNKQSITSA-N
XLogP6.56
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 56.56
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'}

Analyze [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate with MolForge

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Related Compounds

CID 10833321
CID 10833321
CID 10833322
CID 10833322
CID 10832451
CID 10832451
CID 71498462
CID 71498462
CID 54754813
CID 54754813
CID 58537691
CID 58537691
CID 76385872
CID 76385872
CID 77995064
CID 77995064
CID 117905193
CID 117905193
CID 117907922
CID 117907922
CID 123917749
CID 123917749
CID 126660964
CID 126660964

Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate?
The IUPAC name of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate (CID 56649285) is [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate?
The canonical SMILES for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCS.
What is the InChIKey of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate?
The InChIKey is LBCKSQPZSIEYQT-JLNKQSITSA-N. The full InChI is InChI=1S/C23H37NO2S/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/h3-4,6-7,9-10,12-13,15-16,27H,2,5,8,11,14,17-22H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-.
What are the key properties of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate?
[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate has a molecular weight of 391.62 g/mol, XLogP of 6.56, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 56649285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).