methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate

C19H34O4 — CID 13291615

IUPACmethyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OO
InChIInChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1
InChIKeyWWBBEXJQOOTEIL-QGWXGPBYSA-N
MW326.48 g/mol
LogP5.44
Rot. Bonds15

About methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate

methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate (PubChem CID 13291615) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate.

Molecular Properties

Compound Namemethyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate
PubChem CID13291615
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OO
InChIInChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1
InChIKeyWWBBEXJQOOTEIL-QGWXGPBYSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate?
The IUPAC name of methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate (CID 13291615) is methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate.
What is the SMILES notation for methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate?
The canonical SMILES for methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate is CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OO.
What is the InChIKey of methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate?
The InChIKey is WWBBEXJQOOTEIL-QGWXGPBYSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1.
What are the key properties of methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate?
methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate has a molecular weight of 326.48 g/mol, XLogP of 5.44, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate is sourced from PubChem (CID 13291615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).