methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate

C19H32O4 — CID 5282873

IUPACmethyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate
SMILESCC/C=C\C/C=C\CC(/C=C/CCCCCCC(=O)OC)OO
InChIInChI=1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+
InChIKeyJZABNNCYXIODDU-UNABKFHLSA-N
MW324.46 g/mol
LogP5.22
Rot. Bonds14

About methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate

methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate (PubChem CID 5282873) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate.

Molecular Properties

Compound Namemethyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate
PubChem CID5282873
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate
SMILESCC/C=C\C/C=C\CC(/C=C/CCCCCCC(=O)OC)OO
InChIInChI=1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+
InChIKeyJZABNNCYXIODDU-UNABKFHLSA-N
XLogP5.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate?
The IUPAC name of methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate (CID 5282873) is methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate.
What is the SMILES notation for methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate?
The canonical SMILES for methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate is CC/C=C\C/C=C\CC(/C=C/CCCCCCC(=O)OC)OO.
What is the InChIKey of methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate?
The InChIKey is JZABNNCYXIODDU-UNABKFHLSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+.
What are the key properties of methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate?
methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate has a molecular weight of 324.46 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate is sourced from PubChem (CID 5282873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).