methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate

C20H36O3 — CID 57337817

IUPACmethyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)OC)OC
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-10-13-16-19(22-2)17-14-11-9-12-15-18-20(21)23-3/h8,10,13,16,19H,4-7,9,11-12,14-15,17-18H2,1-3H3/b10-8+,16-13+/t19-/m0/s1
InChIKeyTTYSQURQVGCMHK-IOVFVLODSA-N
MW324.50 g/mol
LogP5.60
Rot. Bonds15

About methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate

methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate (PubChem CID 57337817) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate.

Molecular Properties

Compound Namemethyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate
PubChem CID57337817
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Namemethyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)OC)OC
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-10-13-16-19(22-2)17-14-11-9-12-15-18-20(21)23-3/h8,10,13,16,19H,4-7,9,11-12,14-15,17-18H2,1-3H3/b10-8+,16-13+/t19-/m0/s1
InChIKeyTTYSQURQVGCMHK-IOVFVLODSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
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

9(S)-Hode
CID 5312830
Methyl acetyl ricinoleate
CID 5354176
(9Z,11E,13S)-13-Hydroxyoctadeca-9,11-Dienoic Acid
CID 6443013
2-Hexenyl octanoate, (E)-
CID 5365136
13(S)-Hpode
CID 5280720
9-hydroxy-10E,12Z-octadecadienoic acid
CID 5282944
Isopropyl Oleate
CID 5356108
Isopropyl Linoleate
CID 5352860
13-Hode
CID 5282947
9-Hydroxy-10,12,15-octadecatrienoic acid
CID 6439873
9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, (9Z,12R)-
CID 5354171
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate?
The IUPAC name of methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate (CID 57337817) is methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate.
What is the SMILES notation for methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate?
The canonical SMILES for methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate is CCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)OC)OC.
What is the InChIKey of methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate?
The InChIKey is TTYSQURQVGCMHK-IOVFVLODSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-5-6-7-8-10-13-16-19(22-2)17-14-11-9-12-15-18-20(21)23-3/h8,10,13,16,19H,4-7,9,11-12,14-15,17-18H2,1-3H3/b10-8+,16-13+/t19-/m0/s1.
What are the key properties of methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate?
methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate has a molecular weight of 324.50 g/mol, XLogP of 5.60, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,10E,12E)-9-methoxyoctadeca-10,12-dienoate is sourced from PubChem (CID 57337817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).