(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid

C18H32O4 — CID 6439847

IUPAC(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid
SMILESCCCCC/C=C\C=C\C(CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+
InChIKeyJGUNZIWGNMQSBM-ZJHFMPGASA-N
MW312.45 g/mol
LogP5.35
Rot. Bonds15

About (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid

(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid (PubChem CID 6439847) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid.

Molecular Properties

Compound Name(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid
PubChem CID6439847
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid
SMILESCCCCC/C=C\C=C\C(CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+
InChIKeyJGUNZIWGNMQSBM-ZJHFMPGASA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid?
The IUPAC name of (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid (CID 6439847) is (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid.
What is the SMILES notation for (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid?
The canonical SMILES for (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid is CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)OO.
What is the InChIKey of (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid?
The InChIKey is JGUNZIWGNMQSBM-ZJHFMPGASA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+.
What are the key properties of (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid?
(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.35, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid is sourced from PubChem (CID 6439847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).