(E)-10-hydroperoxyoctadec-8-enoate

C18H33O4- — CID 86289553

IUPAC(E)-10-hydroperoxyoctadec-8-enoate
SMILESCCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO
InChIInChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+
InChIKeyHTIQDCPWTUODDW-NTCAYCPXSA-M
MW313.46 g/mol
LogP4.24
Rot. Bonds16

About (E)-10-hydroperoxyoctadec-8-enoate

(E)-10-hydroperoxyoctadec-8-enoate (PubChem CID 86289553) has the molecular formula C18H33O4- and a molecular weight of 313.46 g/mol. Its IUPAC name is (E)-10-hydroperoxyoctadec-8-enoate.

Molecular Properties

Compound Name(E)-10-hydroperoxyoctadec-8-enoate
PubChem CID86289553
Molecular FormulaC18H33O4-
Molecular Weight313.46 g/mol
Exact Mass313.24
IUPAC Name(E)-10-hydroperoxyoctadec-8-enoate
SMILESCCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO
InChIInChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+
InChIKeyHTIQDCPWTUODDW-NTCAYCPXSA-M
XLogP4.24
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.24
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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Related Compounds

(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
CID 139036272
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
(Z)-11-hydroxyoctadec-9-enoate
CID 171037416
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
CID 141454510
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253

Frequently Asked Questions

What is the IUPAC name of (E)-10-hydroperoxyoctadec-8-enoate?
The IUPAC name of (E)-10-hydroperoxyoctadec-8-enoate (CID 86289553) is (E)-10-hydroperoxyoctadec-8-enoate.
What is the SMILES notation for (E)-10-hydroperoxyoctadec-8-enoate?
The canonical SMILES for (E)-10-hydroperoxyoctadec-8-enoate is CCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO.
What is the InChIKey of (E)-10-hydroperoxyoctadec-8-enoate?
The InChIKey is HTIQDCPWTUODDW-NTCAYCPXSA-M. The full InChI is InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+.
What are the key properties of (E)-10-hydroperoxyoctadec-8-enoate?
(E)-10-hydroperoxyoctadec-8-enoate has a molecular weight of 313.46 g/mol, XLogP of 4.24, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-hydroperoxyoctadec-8-enoate is sourced from PubChem (CID 86289553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).