(9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid

C18H32O4 — CID 101012682

IUPAC(9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid
SMILESCCCCCC/C=C/C(=C/CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h11,14-15,21H,2-10,12-13,16H2,1H3,(H,19,20)/b14-11+,17-15-
InChIKeyFRSBLOZSMKISQW-VDRZCLTPSA-N
MW312.45 g/mol
LogP5.70
Rot. Bonds15

About (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid

(9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid (PubChem CID 101012682) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid.

Molecular Properties

Compound Name(9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid
PubChem CID101012682
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid
SMILESCCCCCC/C=C/C(=C/CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h11,14-15,21H,2-10,12-13,16H2,1H3,(H,19,20)/b14-11+,17-15-
InChIKeyFRSBLOZSMKISQW-VDRZCLTPSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid?
The IUPAC name of (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid (CID 101012682) is (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid.
What is the SMILES notation for (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid?
The canonical SMILES for (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid is CCCCCC/C=C/C(=C/CCCCCCCC(=O)O)OO.
What is the InChIKey of (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid?
The InChIKey is FRSBLOZSMKISQW-VDRZCLTPSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h11,14-15,21H,2-10,12-13,16H2,1H3,(H,19,20)/b14-11+,17-15-.
What are the key properties of (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid?
(9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid is sourced from PubChem (CID 101012682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).