(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

C18H30O4 — CID 6450029

IUPAC(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1
InChIKeyRWKJTIHNYSIIHW-MEBVTJQTSA-N
MW310.43 g/mol
LogP5.13
Rot. Bonds14

About (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid (PubChem CID 6450029) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.

Molecular Properties

Compound Name(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
PubChem CID6450029
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1
InChIKeyRWKJTIHNYSIIHW-MEBVTJQTSA-N
XLogP5.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.43
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid?
The IUPAC name of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid (CID 6450029) is (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.
What is the SMILES notation for (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid?
The canonical SMILES for (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO.
What is the InChIKey of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid?
The InChIKey is RWKJTIHNYSIIHW-MEBVTJQTSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1.
What are the key properties of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid?
(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid has a molecular weight of 310.43 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is sourced from PubChem (CID 6450029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).