methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate

C19H34O5 — CID 163048418

IUPACmethyl 9,10,13-trihydroxyoctadeca-11,15-dienoate
SMILESCCC=CCC(O)C=CC(O)C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h4,8,14-18,20-22H,3,5-7,9-13H2,1-2H3
InChIKeyYOOAXZHOWLEYAI-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.89
Rot. Bonds14

About methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate

methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate (PubChem CID 163048418) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate.

Molecular Properties

Compound Namemethyl 9,10,13-trihydroxyoctadeca-11,15-dienoate
PubChem CID163048418
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Namemethyl 9,10,13-trihydroxyoctadeca-11,15-dienoate
SMILESCCC=CCC(O)C=CC(O)C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h4,8,14-18,20-22H,3,5-7,9-13H2,1-2H3
InChIKeyYOOAXZHOWLEYAI-UHFFFAOYSA-N
XLogP2.89
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate?
The IUPAC name of methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate (CID 163048418) is methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate.
What is the SMILES notation for methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate?
The canonical SMILES for methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate is CCC=CCC(O)C=CC(O)C(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate?
The InChIKey is YOOAXZHOWLEYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h4,8,14-18,20-22H,3,5-7,9-13H2,1-2H3.
What are the key properties of methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate?
methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate has a molecular weight of 342.48 g/mol, XLogP of 2.89, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate is sourced from PubChem (CID 163048418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).