methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate

C26H40O5 — CID 57148229

IUPACmethyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate
SMILESC=CCOCC(=O)O[C@@H](CCC=CCC=CCC=CCC=CCCCCC)C(=O)OC
InChIInChI=1S/C26H40O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26(28)29-3)31-25(27)23-30-22-5-2/h5,9-10,12-13,15-16,18-19,24H,2,4,6-8,11,14,17,20-23H2,1,3H3/t24-/m0/s1
InChIKeyRUFZHAHSJMSRQZ-DEOSSOPVSA-N
MW432.60 g/mol
LogP6.03
Rot. Bonds19

About methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate

methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate (PubChem CID 57148229) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate
PubChem CID57148229
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Namemethyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate
SMILESC=CCOCC(=O)O[C@@H](CCC=CCC=CCC=CCC=CCCCCC)C(=O)OC
InChIInChI=1S/C26H40O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26(28)29-3)31-25(27)23-30-22-5-2/h5,9-10,12-13,15-16,18-19,24H,2,4,6-8,11,14,17,20-23H2,1,3H3/t24-/m0/s1
InChIKeyRUFZHAHSJMSRQZ-DEOSSOPVSA-N
XLogP6.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Triarachidonin
CID 9545801
1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
CID 9546333
1-Arachidonoyl-2-arachidonoyl-3-osbondoyl-glycerol
CID 131764827
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))
CID 131764829
1-Arachidonoyl-2-osbondoyl-3-arachidonoyl-glycerol
CID 131764854
1-Arachidonoyl-2-osbondoyl-3-osbondoyl-glycerol
CID 131764857
1-Arachidonoyl-2-osbondoyl-3-eicosapentaenoyl-glycerol
CID 131764861
1-Arachidonoyl-2-osbondoyl-3-docosahexaenoyl-glycerol
CID 131764863
1-Arachidonoyl-2-eicosapentaenoyl-3-arachidonoyl-glycerol
CID 131764895
1-Arachidonoyl-2-eicosapentaenoyl-3-osbondoyl-glycerol
CID 131764898
1-Arachidonoyl-2-eicosapentaenoyl-3-eicosapentaenoyl-glycerol
CID 131764902
TG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
CID 131764904

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate?
The IUPAC name of methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate (CID 57148229) is methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate.
What is the SMILES notation for methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate?
The canonical SMILES for methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate is C=CCOCC(=O)O[C@@H](CCC=CCC=CCC=CCC=CCCCCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate?
The InChIKey is RUFZHAHSJMSRQZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H40O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26(28)29-3)31-25(27)23-30-22-5-2/h5,9-10,12-13,15-16,18-19,24H,2,4,6-8,11,14,17,20-23H2,1,3H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate?
methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate has a molecular weight of 432.60 g/mol, XLogP of 6.03, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-prop-2-enoxyacetyl)oxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 57148229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).