methyl 2-acetyloxyoctadec-11-enoate

C21H38O4 — CID 138403019

IUPACmethyl 2-acetyloxyoctadec-11-enoate
SMILESCCCCCCC=CCCCCCCCCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21(23)24-3)25-19(2)22/h9-10,20H,4-8,11-18H2,1-3H3
InChIKeyYZDBLUFZAUIYLG-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds16

About methyl 2-acetyloxyoctadec-11-enoate

methyl 2-acetyloxyoctadec-11-enoate (PubChem CID 138403019) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is methyl 2-acetyloxyoctadec-11-enoate.

Molecular Properties

Compound Namemethyl 2-acetyloxyoctadec-11-enoate
PubChem CID138403019
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namemethyl 2-acetyloxyoctadec-11-enoate
SMILESCCCCCCC=CCCCCCCCCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21(23)24-3)25-19(2)22/h9-10,20H,4-8,11-18H2,1-3H3
InChIKeyYZDBLUFZAUIYLG-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Triolein
CID 5497163
Ethyl Oleate
CID 5363269
Glyceryl Monooleate
CID 5283468
Monolinolein
CID 6436630
Butyl Oleate
CID 5354342
Trilinolein
CID 5322095
Ethyl linolenate
CID 5367460
2-Oleoylglycerol
CID 5319879
Polyoxyethylene dioleate
CID 5378708
Glyceryl Trierucate
CID 5463075
Methyl acetyl ricinoleate
CID 5354176
1-Linolenoylglycerol
CID 5367328

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxyoctadec-11-enoate?
The IUPAC name of methyl 2-acetyloxyoctadec-11-enoate (CID 138403019) is methyl 2-acetyloxyoctadec-11-enoate.
What is the SMILES notation for methyl 2-acetyloxyoctadec-11-enoate?
The canonical SMILES for methyl 2-acetyloxyoctadec-11-enoate is CCCCCCC=CCCCCCCCCC(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyloxyoctadec-11-enoate?
The InChIKey is YZDBLUFZAUIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21(23)24-3)25-19(2)22/h9-10,20H,4-8,11-18H2,1-3H3.
What are the key properties of methyl 2-acetyloxyoctadec-11-enoate?
methyl 2-acetyloxyoctadec-11-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxyoctadec-11-enoate is sourced from PubChem (CID 138403019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).