methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate

C19H32O4 — CID 5282874

IUPACmethyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate
SMILESC/C=C/C(C/C=C\C/C=C\CCCCCCCC(=O)OC)OO
InChIInChI=1S/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3/b7-5-,13-11-,15-3+
InChIKeyGSDDTQBCPWWRBN-GWENILSLSA-N
MW324.46 g/mol
LogP5.22
Rot. Bonds14

About methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate

methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate (PubChem CID 5282874) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate.

Molecular Properties

Compound Namemethyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate
PubChem CID5282874
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate
SMILESC/C=C/C(C/C=C\C/C=C\CCCCCCCC(=O)OC)OO
InChIInChI=1S/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3/b7-5-,13-11-,15-3+
InChIKeyGSDDTQBCPWWRBN-GWENILSLSA-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 (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate?
The IUPAC name of methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate (CID 5282874) is methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate.
What is the SMILES notation for methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate?
The canonical SMILES for methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate is C/C=C/C(C/C=C\C/C=C\CCCCCCCC(=O)OC)OO.
What is the InChIKey of methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate?
The InChIKey is GSDDTQBCPWWRBN-GWENILSLSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3/b7-5-,13-11-,15-3+.
What are the key properties of methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate?
methyl (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-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 (9Z,12Z,16E)-15-hydroperoxyoctadeca-9,12,16-trienoate is sourced from PubChem (CID 5282874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).