[(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C25H38O6 — CID 157005061

IUPAC[(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C25H38O6/c1-3-4-14-17-23(27)18-15-12-10-8-6-5-7-9-11-13-16-19-25(29)31-21-24(28)20-30-22(2)26/h5-6,9-12,15,18,24,28H,3-4,7-8,13-14,16-17,19-21H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t24-/m0/s1
InChIKeyHUFQQIAQHYRMLD-CFNVVHEOSA-N
MW434.57 g/mol
LogP4.78
Rot. Bonds18

About [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 157005061) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
PubChem CID157005061
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C25H38O6/c1-3-4-14-17-23(27)18-15-12-10-8-6-5-7-9-11-13-16-19-25(29)31-21-24(28)20-30-22(2)26/h5-6,9-12,15,18,24,28H,3-4,7-8,13-14,16-17,19-21H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t24-/m0/s1
InChIKeyHUFQQIAQHYRMLD-CFNVVHEOSA-N
XLogP4.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate with MolForge

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Related Compounds

[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157002819
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157004228
[(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157002607
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157003601
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157003231
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157005891
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157003817
[(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate
CID 157006096
[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157004977
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate
CID 157004876
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157002842

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?
The IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 157005061) is [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?
The canonical SMILES for [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(C)=O.
What is the InChIKey of [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?
The InChIKey is HUFQQIAQHYRMLD-CFNVVHEOSA-N. The full InChI is InChI=1S/C25H38O6/c1-3-4-14-17-23(27)18-15-12-10-8-6-5-7-9-11-13-16-19-25(29)31-21-24(28)20-30-22(2)26/h5-6,9-12,15,18,24,28H,3-4,7-8,13-14,16-17,19-21H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t24-/m0/s1.
What are the key properties of [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?
[(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 434.57 g/mol, XLogP of 4.78, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157005061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).