ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate

C26H40O6 — CID 134812176

IUPACethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)OCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1
InChIKeyCFOKTLVIDOPRCS-ZJLGDSPKSA-N
MW448.60 g/mol
LogP5.78
Rot. Bonds17

About ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate

ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate (PubChem CID 134812176) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

Compound Nameethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate
PubChem CID134812176
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Nameethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)OCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1
InChIKeyCFOKTLVIDOPRCS-ZJLGDSPKSA-N
XLogP5.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate?
The IUPAC name of ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate (CID 134812176) is ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate.
What is the SMILES notation for ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate?
The canonical SMILES for ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)OCC)OC(C)=O)OC(C)=O.
What is the InChIKey of ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate?
The InChIKey is CFOKTLVIDOPRCS-ZJLGDSPKSA-N. The full InChI is InChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1.
What are the key properties of ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate?
ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate has a molecular weight of 448.60 g/mol, XLogP of 5.78, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 134812176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).