methyl (Z)-8-hydroperoxyoctadec-9-enoate

C19H36O4 — CID 13357351

IUPACmethyl (Z)-8-hydroperoxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\C(CCCCCCC(=O)OC)OO
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-12-15-18(23-21)16-13-10-11-14-17-19(20)22-2/h12,15,18,21H,3-11,13-14,16-17H2,1-2H3/b15-12-
InChIKeyHAMWHUVAVRLDJS-QINSGFPZSA-N
MW328.49 g/mol
LogP5.66
Rot. Bonds16

About methyl (Z)-8-hydroperoxyoctadec-9-enoate

methyl (Z)-8-hydroperoxyoctadec-9-enoate (PubChem CID 13357351) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl (Z)-8-hydroperoxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-8-hydroperoxyoctadec-9-enoate
PubChem CID13357351
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl (Z)-8-hydroperoxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\C(CCCCCCC(=O)OC)OO
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-12-15-18(23-21)16-13-10-11-14-17-19(20)22-2/h12,15,18,21H,3-11,13-14,16-17H2,1-2H3/b15-12-
InChIKeyHAMWHUVAVRLDJS-QINSGFPZSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.66
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

methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (Z)-11-trimethylsilyloxyoctadec-9-enoate
CID 5366650
methyl (E)-13-trimethylsilyloxyoctadec-11-enoate
CID 10000118
(E)-10-hydroperoxyoctadec-8-enoate
CID 86289553
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-8-hydroperoxyoctadec-9-enoate?
The IUPAC name of methyl (Z)-8-hydroperoxyoctadec-9-enoate (CID 13357351) is methyl (Z)-8-hydroperoxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z)-8-hydroperoxyoctadec-9-enoate?
The canonical SMILES for methyl (Z)-8-hydroperoxyoctadec-9-enoate is CCCCCCCC/C=C\C(CCCCCCC(=O)OC)OO.
What is the InChIKey of methyl (Z)-8-hydroperoxyoctadec-9-enoate?
The InChIKey is HAMWHUVAVRLDJS-QINSGFPZSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-12-15-18(23-21)16-13-10-11-14-17-19(20)22-2/h12,15,18,21H,3-11,13-14,16-17H2,1-2H3/b15-12-.
What are the key properties of methyl (Z)-8-hydroperoxyoctadec-9-enoate?
methyl (Z)-8-hydroperoxyoctadec-9-enoate has a molecular weight of 328.49 g/mol, XLogP of 5.66, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-8-hydroperoxyoctadec-9-enoate is sourced from PubChem (CID 13357351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).