ethene;ethyl 2-methylideneoctanoate

C13H24O2 — CID 87556875

IUPACethene;ethyl 2-methylideneoctanoate
SMILESC=C.C=C(CCCCCC)C(=O)OCC
InChIInChI=1S/C11H20O2.C2H4/c1-4-6-7-8-9-10(3)11(12)13-5-2;1-2/h3-9H2,1-2H3;1-2H2
InChIKeyFBFAOFJTWKQEDY-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.88
Rot. Bonds7

About ethene;ethyl 2-methylideneoctanoate

ethene;ethyl 2-methylideneoctanoate (PubChem CID 87556875) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethene;ethyl 2-methylideneoctanoate.

Molecular Properties

Compound Nameethene;ethyl 2-methylideneoctanoate
PubChem CID87556875
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethene;ethyl 2-methylideneoctanoate
SMILESC=C.C=C(CCCCCC)C(=O)OCC
InChIInChI=1S/C11H20O2.C2H4/c1-4-6-7-8-9-10(3)11(12)13-5-2;1-2/h3-9H2,1-2H3;1-2H2
InChIKeyFBFAOFJTWKQEDY-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.88
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylideneicosanoate
CID 22336431
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330
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
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate
CID 141487337
7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
CID 174711303

Frequently Asked Questions

What is the IUPAC name of ethene;ethyl 2-methylideneoctanoate?
The IUPAC name of ethene;ethyl 2-methylideneoctanoate (CID 87556875) is ethene;ethyl 2-methylideneoctanoate.
What is the SMILES notation for ethene;ethyl 2-methylideneoctanoate?
The canonical SMILES for ethene;ethyl 2-methylideneoctanoate is C=C.C=C(CCCCCC)C(=O)OCC.
What is the InChIKey of ethene;ethyl 2-methylideneoctanoate?
The InChIKey is FBFAOFJTWKQEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C2H4/c1-4-6-7-8-9-10(3)11(12)13-5-2;1-2/h3-9H2,1-2H3;1-2H2.
What are the key properties of ethene;ethyl 2-methylideneoctanoate?
ethene;ethyl 2-methylideneoctanoate has a molecular weight of 212.33 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethyl 2-methylideneoctanoate is sourced from PubChem (CID 87556875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).