methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate

C19H34O4 — CID 90890761

IUPACmethyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
SMILESCCCCC[C@H](C=CC=CCCCCCCCC(=O)OC)OO
InChIInChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/t18-/m1/s1
InChIKeyWWBBEXJQOOTEIL-GOSISDBHSA-N
MW326.48 g/mol
LogP5.44
Rot. Bonds15

About methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate

methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate (PubChem CID 90890761) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate.

Molecular Properties

Compound Namemethyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
PubChem CID90890761
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
SMILESCCCCC[C@H](C=CC=CCCCCCCCC(=O)OC)OO
InChIInChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/t18-/m1/s1
InChIKeyWWBBEXJQOOTEIL-GOSISDBHSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate
CID 21158586
(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid
CID 10382764
(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
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501

Frequently Asked Questions

What is the IUPAC name of methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate?
The IUPAC name of methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate (CID 90890761) is methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate.
What is the SMILES notation for methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate?
The canonical SMILES for methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate is CCCCC[C@H](C=CC=CCCCCCCCC(=O)OC)OO.
What is the InChIKey of methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate?
The InChIKey is WWBBEXJQOOTEIL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate?
methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate has a molecular weight of 326.48 g/mol, XLogP of 5.44, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate is sourced from PubChem (CID 90890761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).