ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate

C26H42O2S — CID 44596131

IUPACethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(CC)C(=O)OCC
InChIInChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyLIXROGJLAAPQNK-NEUKSRIFSA-N
MW418.69 g/mol
LogP7.98
Rot. Bonds18

About ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate

ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate (PubChem CID 44596131) has the molecular formula C26H42O2S and a molecular weight of 418.69 g/mol. Its IUPAC name is ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate
PubChem CID44596131
Molecular FormulaC26H42O2S
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Nameethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(CC)C(=O)OCC
InChIInChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyLIXROGJLAAPQNK-NEUKSRIFSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate (CID 44596131) is ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?
The InChIKey is LIXROGJLAAPQNK-NEUKSRIFSA-N. The full InChI is InChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate?
ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate has a molecular weight of 418.69 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoate is sourced from PubChem (CID 44596131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).