methyl 14,15-dihydroxyicosa-2,4,6-trienoate

C21H36O4 — CID 54363707

IUPACmethyl 14,15-dihydroxyicosa-2,4,6-trienoate
SMILESCCCCCC(O)C(O)CCCCCCC=CC=CC=CC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-13-16-19(22)20(23)17-14-11-9-7-5-6-8-10-12-15-18-21(24)25-2/h6,8,10,12,15,18-20,22-23H,3-5,7,9,11,13-14,16-17H2,1-2H3
InChIKeyUOHDCZVAWFAJLN-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.47
Rot. Bonds15

About methyl 14,15-dihydroxyicosa-2,4,6-trienoate

methyl 14,15-dihydroxyicosa-2,4,6-trienoate (PubChem CID 54363707) has the molecular formula C21H36O4 and a molecular weight of 352.51 g/mol. Its IUPAC name is methyl 14,15-dihydroxyicosa-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 14,15-dihydroxyicosa-2,4,6-trienoate
PubChem CID54363707
Molecular FormulaC21H36O4
Molecular Weight352.51 g/mol
Exact Mass352.26
IUPAC Namemethyl 14,15-dihydroxyicosa-2,4,6-trienoate
SMILESCCCCCC(O)C(O)CCCCCCC=CC=CC=CC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-13-16-19(22)20(23)17-14-11-9-7-5-6-8-10-12-15-18-21(24)25-2/h6,8,10,12,15,18-20,22-23H,3-5,7,9,11,13-14,16-17H2,1-2H3
InChIKeyUOHDCZVAWFAJLN-UHFFFAOYSA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
methyl 8-hydroxyoctadeca-2,4-dienoate
CID 90770344
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate
CID 175821794
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
methyl deca-2,4,6-trienoate
CID 57131946

Frequently Asked Questions

What is the IUPAC name of methyl 14,15-dihydroxyicosa-2,4,6-trienoate?
The IUPAC name of methyl 14,15-dihydroxyicosa-2,4,6-trienoate (CID 54363707) is methyl 14,15-dihydroxyicosa-2,4,6-trienoate.
What is the SMILES notation for methyl 14,15-dihydroxyicosa-2,4,6-trienoate?
The canonical SMILES for methyl 14,15-dihydroxyicosa-2,4,6-trienoate is CCCCCC(O)C(O)CCCCCCC=CC=CC=CC(=O)OC.
What is the InChIKey of methyl 14,15-dihydroxyicosa-2,4,6-trienoate?
The InChIKey is UOHDCZVAWFAJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-13-16-19(22)20(23)17-14-11-9-7-5-6-8-10-12-15-18-21(24)25-2/h6,8,10,12,15,18-20,22-23H,3-5,7,9,11,13-14,16-17H2,1-2H3.
What are the key properties of methyl 14,15-dihydroxyicosa-2,4,6-trienoate?
methyl 14,15-dihydroxyicosa-2,4,6-trienoate has a molecular weight of 352.51 g/mol, XLogP of 4.47, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14,15-dihydroxyicosa-2,4,6-trienoate is sourced from PubChem (CID 54363707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).