methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate

C29H54O3 — CID 101242423

IUPACmethyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
SMILESCCCCCCCCCCCCCCC[C@H](O)/C=C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C29H54O3/c1-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29(31)32-2/h17,20,23,26,28,30H,3-16,18-19,21-22,24-25,27H2,1-2H3/b20-17+,26-23+/t28-/m0/s1
InChIKeyTZVVNSALHBGYRO-APJKSDLZSA-N
MW450.75 g/mol
LogP8.84
Rot. Bonds24

About methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate

methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate (PubChem CID 101242423) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate.

Molecular Properties

Compound Namemethyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
PubChem CID101242423
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Namemethyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
SMILESCCCCCCCCCCCCCCC[C@H](O)/C=C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C29H54O3/c1-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29(31)32-2/h17,20,23,26,28,30H,3-16,18-19,21-22,24-25,27H2,1-2H3/b20-17+,26-23+/t28-/m0/s1
InChIKeyTZVVNSALHBGYRO-APJKSDLZSA-N
XLogP8.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate
CID 21158586
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719

Frequently Asked Questions

What is the IUPAC name of methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate?
The IUPAC name of methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate (CID 101242423) is methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate.
What is the SMILES notation for methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate?
The canonical SMILES for methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate is CCCCCCCCCCCCCCC[C@H](O)/C=C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate?
The InChIKey is TZVVNSALHBGYRO-APJKSDLZSA-N. The full InChI is InChI=1S/C29H54O3/c1-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29(31)32-2/h17,20,23,26,28,30H,3-16,18-19,21-22,24-25,27H2,1-2H3/b20-17+,26-23+/t28-/m0/s1.
What are the key properties of methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate?
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate has a molecular weight of 450.75 g/mol, XLogP of 8.84, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate is sourced from PubChem (CID 101242423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).