methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate

C13H22O5 — CID 134894078

IUPACmethyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate
SMILESCOC(=O)CCCC(O)C/C=C/C=C/[C@@H](O)OC
InChIInChI=1S/C13H22O5/c1-17-12(15)9-5-3-4-7-11(14)8-6-10-13(16)18-2/h3-5,9,11-12,14-15H,6-8,10H2,1-2H3/b4-3+,9-5+/t11?,12-/m0/s1
InChIKeyZPKHYSRMLFKVOP-GTWMKYBPSA-N
MW258.31 g/mol
LogP1.16
Rot. Bonds9

About methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate

methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate (PubChem CID 134894078) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate.

Molecular Properties

Compound Namemethyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate
PubChem CID134894078
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate
SMILESCOC(=O)CCCC(O)C/C=C/C=C/[C@@H](O)OC
InChIInChI=1S/C13H22O5/c1-17-12(15)9-5-3-4-7-11(14)8-6-10-13(16)18-2/h3-5,9,11-12,14-15H,6-8,10H2,1-2H3/b4-3+,9-5+/t11?,12-/m0/s1
InChIKeyZPKHYSRMLFKVOP-GTWMKYBPSA-N
XLogP1.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Lipoxin A4
CID 5280914
Leukotriene A4
CID 5280383
15-epi-Lipoxin A4
CID 9841438
5S,6S-DiHETE
CID 5283161
5S,6R-DiHETE
CID 5283160
lipoxin A4(1-)
CID 20849232
6,7-dihydro-12-epi-LTB4
CID 53481527
Epi-Lipoxin A4
CID 42607306
5S,6S-epoxy-18R-HEPE
CID 53477460
5,6-Dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 1770
(5S,6S)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246880
5,6-Ep-15S-HETE
CID 11954060

Frequently Asked Questions

What is the IUPAC name of methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate?
The IUPAC name of methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate (CID 134894078) is methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate.
What is the SMILES notation for methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate?
The canonical SMILES for methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate is COC(=O)CCCC(O)C/C=C/C=C/[C@@H](O)OC.
What is the InChIKey of methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate?
The InChIKey is ZPKHYSRMLFKVOP-GTWMKYBPSA-N. The full InChI is InChI=1S/C13H22O5/c1-17-12(15)9-5-3-4-7-11(14)8-6-10-13(16)18-2/h3-5,9,11-12,14-15H,6-8,10H2,1-2H3/b4-3+,9-5+/t11?,12-/m0/s1.
What are the key properties of methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate?
methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate has a molecular weight of 258.31 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate is sourced from PubChem (CID 134894078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).