ethyl 2-methylideneicosanoate

C23H44O2 — CID 22336431

IUPACethyl 2-methylideneicosanoate
SMILESC=C(CCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C23H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)23(24)25-5-2/h3-21H2,1-2H3
InChIKeyWURIOXFPHRDLBT-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.76
Rot. Bonds19

About ethyl 2-methylideneicosanoate

ethyl 2-methylideneicosanoate (PubChem CID 22336431) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is ethyl 2-methylideneicosanoate.

Molecular Properties

Compound Nameethyl 2-methylideneicosanoate
PubChem CID22336431
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Nameethyl 2-methylideneicosanoate
SMILESC=C(CCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C23H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)23(24)25-5-2/h3-21H2,1-2H3
InChIKeyWURIOXFPHRDLBT-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethene;ethyl 2-methylideneoctanoate
CID 87556875
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
ethyl 3-methylidene-2-oxooctanoate
CID 141091200
ethyl 8-fluoro-2-methylideneoctanoate
CID 118365464
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
fluoromethyl 2-methylidenenonanoate
CID 160819966
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
CID 174711303
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
CID 174711281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylideneicosanoate?
The IUPAC name of ethyl 2-methylideneicosanoate (CID 22336431) is ethyl 2-methylideneicosanoate.
What is the SMILES notation for ethyl 2-methylideneicosanoate?
The canonical SMILES for ethyl 2-methylideneicosanoate is C=C(CCCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylideneicosanoate?
The InChIKey is WURIOXFPHRDLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)23(24)25-5-2/h3-21H2,1-2H3.
What are the key properties of ethyl 2-methylideneicosanoate?
ethyl 2-methylideneicosanoate has a molecular weight of 352.60 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylideneicosanoate is sourced from PubChem (CID 22336431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).