methyl icosanoate

C21H42O2 — CID 14259

IUPACmethyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
InChIKeyQGBRLVONZXHAKJ-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.20
Rot. Bonds18

About methyl icosanoate

methyl icosanoate (PubChem CID 14259) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is methyl icosanoate.

Molecular Properties

Compound Namemethyl icosanoate
PubChem CID14259
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Namemethyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
InChIKeyQGBRLVONZXHAKJ-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl icosanoate?
The IUPAC name of methyl icosanoate (CID 14259) is methyl icosanoate.
What is the SMILES notation for methyl icosanoate?
The canonical SMILES for methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl icosanoate?
The InChIKey is QGBRLVONZXHAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3.
What are the key properties of methyl icosanoate?
methyl icosanoate has a molecular weight of 326.57 g/mol, XLogP of 7.20, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl icosanoate is sourced from PubChem (CID 14259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).