methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate

C25H40O8 — CID 163030925

IUPACmethyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate
SMILESCC/C=C\C[C@H](OC(C)=O)[C@H](/C=C/[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C25H40O8/c1-6-7-11-15-23(32-20(3)27)24(33-21(4)28)18-17-22(31-19(2)26)14-12-9-8-10-13-16-25(29)30-5/h7,11,17-18,22-24H,6,8-10,12-16H2,1-5H3/b11-7-,18-17+/t22-,23+,24+/m1/s1
InChIKeyPQQKAKFNGYAFMM-GTUZTZDDSA-N
MW468.59 g/mol
LogP4.60
Rot. Bonds17

About methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate

methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate (PubChem CID 163030925) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate.

Molecular Properties

Compound Namemethyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate
PubChem CID163030925
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Namemethyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate
SMILESCC/C=C\C[C@H](OC(C)=O)[C@H](/C=C/[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C25H40O8/c1-6-7-11-15-23(32-20(3)27)24(33-21(4)28)18-17-22(31-19(2)26)14-12-9-8-10-13-16-25(29)30-5/h7,11,17-18,22-24H,6,8-10,12-16H2,1-5H3/b11-7-,18-17+/t22-,23+,24+/m1/s1
InChIKeyPQQKAKFNGYAFMM-GTUZTZDDSA-N
XLogP4.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Triolein
CID 5497163
Trilinolein
CID 5322095
Polyoxyethylene dioleate
CID 5378708
Glyceryl Trierucate
CID 5463075
Methyl acetyl ricinoleate
CID 5354176
2-Hexenyl octanoate, (E)-
CID 5365136
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
Glyceryl triricinoleate
CID 11764524
Isopropyl Oleate
CID 5356108
2-Hydroxyethyl ricinoleate
CID 5354357
Isopropyl Linoleate
CID 5352860

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate?
The IUPAC name of methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate (CID 163030925) is methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate.
What is the SMILES notation for methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate?
The canonical SMILES for methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate is CC/C=C\C[C@H](OC(C)=O)[C@H](/C=C/[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate?
The InChIKey is PQQKAKFNGYAFMM-GTUZTZDDSA-N. The full InChI is InChI=1S/C25H40O8/c1-6-7-11-15-23(32-20(3)27)24(33-21(4)28)18-17-22(31-19(2)26)14-12-9-8-10-13-16-25(29)30-5/h7,11,17-18,22-24H,6,8-10,12-16H2,1-5H3/b11-7-,18-17+/t22-,23+,24+/m1/s1.
What are the key properties of methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate?
methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate has a molecular weight of 468.59 g/mol, XLogP of 4.60, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,10E,12S,13S,15Z)-9,12,13-triacetyloxyoctadeca-10,15-dienoate is sourced from PubChem (CID 163030925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).