methyl 2,3,4-triacetyloxyoctadec-2-enoate

C25H42O8 — CID 87606182

IUPACmethyl 2,3,4-triacetyloxyoctadec-2-enoate
SMILESCCCCCCCCCCCCCCC(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C(=O)OC
InChIInChI=1S/C25H42O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31-19(2)26)23(32-20(3)27)24(25(29)30-5)33-21(4)28/h22H,6-18H2,1-5H3
InChIKeyLBWLNGMKBOKBPE-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.52
Rot. Bonds18

About methyl 2,3,4-triacetyloxyoctadec-2-enoate

methyl 2,3,4-triacetyloxyoctadec-2-enoate (PubChem CID 87606182) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is methyl 2,3,4-triacetyloxyoctadec-2-enoate.

Molecular Properties

Compound Namemethyl 2,3,4-triacetyloxyoctadec-2-enoate
PubChem CID87606182
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Namemethyl 2,3,4-triacetyloxyoctadec-2-enoate
SMILESCCCCCCCCCCCCCCC(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C(=O)OC
InChIInChI=1S/C25H42O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31-19(2)26)23(32-20(3)27)24(25(29)30-5)33-21(4)28/h22H,6-18H2,1-5H3
InChIKeyLBWLNGMKBOKBPE-UHFFFAOYSA-N
XLogP5.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-triacetyloxyoctadec-2-enoate?
The IUPAC name of methyl 2,3,4-triacetyloxyoctadec-2-enoate (CID 87606182) is methyl 2,3,4-triacetyloxyoctadec-2-enoate.
What is the SMILES notation for methyl 2,3,4-triacetyloxyoctadec-2-enoate?
The canonical SMILES for methyl 2,3,4-triacetyloxyoctadec-2-enoate is CCCCCCCCCCCCCCC(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2,3,4-triacetyloxyoctadec-2-enoate?
The InChIKey is LBWLNGMKBOKBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31-19(2)26)23(32-20(3)27)24(25(29)30-5)33-21(4)28/h22H,6-18H2,1-5H3.
What are the key properties of methyl 2,3,4-triacetyloxyoctadec-2-enoate?
methyl 2,3,4-triacetyloxyoctadec-2-enoate has a molecular weight of 470.60 g/mol, XLogP of 5.52, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-triacetyloxyoctadec-2-enoate is sourced from PubChem (CID 87606182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).