ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate

C25H38O3S — CID 76587937

IUPACethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C(=O)OCC)S(C)=O
InChIInChI=1S/C25H38O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(29(3)27)25(26)28-5-2/h6-7,9-10,12-13,15-16,18-19,21-22,24H,4-5,8,11,14,17,20,23H2,1-3H3
InChIKeySCDXGSMBOCPRGZ-UHFFFAOYSA-N
MW418.64 g/mol
LogP6.38
Rot. Bonds16

About ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate

ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate (PubChem CID 76587937) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate
PubChem CID76587937
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Nameethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C(=O)OCC)S(C)=O
InChIInChI=1S/C25H38O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(29(3)27)25(26)28-5-2/h6-7,9-10,12-13,15-16,18-19,21-22,24H,4-5,8,11,14,17,20,23H2,1-3H3
InChIKeySCDXGSMBOCPRGZ-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal
CID 87856951
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538142
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
2-methylpropyl (4Z,7Z)-2-methyldeca-4,7-dienoate
CID 135224834
ethyl 2-amino-2-[(Z)-1-hydroxyhex-3-enoxy]acetate
CID 163832541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate (CID 76587937) is ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCC(C(=O)OCC)S(C)=O.
What is the InChIKey of ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is SCDXGSMBOCPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(29(3)27)25(26)28-5-2/h6-7,9-10,12-13,15-16,18-19,21-22,24H,4-5,8,11,14,17,20,23H2,1-3H3.
What are the key properties of ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate?
ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 418.64 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 76587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).