methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate

C25H42O8 — CID 163017565

IUPACmethyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate
SMILESCCCCC[C@H](OC(C)=O)[C@H](/C=C/[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O8/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/h17-18,22-24H,6-16H2,1-5H3/b18-17+/t22-,23+,24+/m1/s1
InChIKeyBZLLAPVFQSKIRC-SDALJLPISA-N
MW470.60 g/mol
LogP4.82
Rot. Bonds18

About methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate

methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate (PubChem CID 163017565) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate.

Molecular Properties

Compound Namemethyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate
PubChem CID163017565
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Namemethyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate
SMILESCCCCC[C@H](OC(C)=O)[C@H](/C=C/[C@@H](CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O8/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/h17-18,22-24H,6-16H2,1-5H3/b18-17+/t22-,23+,24+/m1/s1
InChIKeyBZLLAPVFQSKIRC-SDALJLPISA-N
XLogP4.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.82
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 (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate?
The IUPAC name of methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate (CID 163017565) is methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate.
What is the SMILES notation for methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate?
The canonical SMILES for methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate is CCCCC[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 (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate?
The InChIKey is BZLLAPVFQSKIRC-SDALJLPISA-N. The full InChI is InChI=1S/C25H42O8/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/h17-18,22-24H,6-16H2,1-5H3/b18-17+/t22-,23+,24+/m1/s1.
What are the key properties of methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate?
methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate has a molecular weight of 470.60 g/mol, XLogP of 4.82, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,9R,12S,13S)-9,12,13-triacetyloxyoctadec-10-enoate is sourced from PubChem (CID 163017565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).