methyl 2-ethenyloctadecanoate

C21H40O2 — CID 22123648

IUPACmethyl 2-ethenyloctadecanoate
SMILESC=CC(CCCCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C21H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(5-2)21(22)23-3/h5,20H,2,4,6-19H2,1,3H3
InChIKeyKTLWLIYAKMXOOD-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds17

About methyl 2-ethenyloctadecanoate

methyl 2-ethenyloctadecanoate (PubChem CID 22123648) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is methyl 2-ethenyloctadecanoate.

Molecular Properties

Compound Namemethyl 2-ethenyloctadecanoate
PubChem CID22123648
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namemethyl 2-ethenyloctadecanoate
SMILESC=CC(CCCCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C21H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(5-2)21(22)23-3/h5,20H,2,4,6-19H2,1,3H3
InChIKeyKTLWLIYAKMXOOD-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyloctadecanoate?
The IUPAC name of methyl 2-ethenyloctadecanoate (CID 22123648) is methyl 2-ethenyloctadecanoate.
What is the SMILES notation for methyl 2-ethenyloctadecanoate?
The canonical SMILES for methyl 2-ethenyloctadecanoate is C=CC(CCCCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-ethenyloctadecanoate?
The InChIKey is KTLWLIYAKMXOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(5-2)21(22)23-3/h5,20H,2,4,6-19H2,1,3H3.
What are the key properties of methyl 2-ethenyloctadecanoate?
methyl 2-ethenyloctadecanoate has a molecular weight of 324.55 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyloctadecanoate is sourced from PubChem (CID 22123648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).