methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate

C25H38O6 — CID 14732189

IUPACmethyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H38O6/c1-5-6-7-12-15-18-23(30-21(2)26)24(31-22(3)27)19-16-13-10-8-9-11-14-17-20-25(28)29-4/h9-11,13,15-16,18-19,23-24H,5-8,12,14,17,20H2,1-4H3/b11-9-,13-10-,18-15-,19-16+/t23-,24+/m0/s1
InChIKeyWRNRLBDOKZGVIK-PHEMPBAASA-N
MW434.57 g/mol
LogP5.39
Rot. Bonds16

About methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate

methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate (PubChem CID 14732189) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate
PubChem CID14732189
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Namemethyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H38O6/c1-5-6-7-12-15-18-23(30-21(2)26)24(31-22(3)27)19-16-13-10-8-9-11-14-17-20-25(28)29-4/h9-11,13,15-16,18-19,23-24H,5-8,12,14,17,20H2,1-4H3/b11-9-,13-10-,18-15-,19-16+/t23-,24+/m0/s1
InChIKeyWRNRLBDOKZGVIK-PHEMPBAASA-N
XLogP5.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.39
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'}

Analyze methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate with MolForge

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Related Compounds

methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (Z)-undec-5-enoate
CID 11469683
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate
CID 134900210
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate?
The IUPAC name of methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate (CID 14732189) is methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate.
What is the SMILES notation for methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate?
The canonical SMILES for methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate?
The InChIKey is WRNRLBDOKZGVIK-PHEMPBAASA-N. The full InChI is InChI=1S/C25H38O6/c1-5-6-7-12-15-18-23(30-21(2)26)24(31-22(3)27)19-16-13-10-8-9-11-14-17-20-25(28)29-4/h9-11,13,15-16,18-19,23-24H,5-8,12,14,17,20H2,1-4H3/b11-9-,13-10-,18-15-,19-16+/t23-,24+/m0/s1.
What are the key properties of methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate?
methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate has a molecular weight of 434.57 g/mol, XLogP of 5.39, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 14732189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).