ethyl 3-methylidene-2-oxooctanoate

C11H18O3 — CID 141091200

IUPACethyl 3-methylidene-2-oxooctanoate
SMILESC=C(CCCCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-9(3)10(12)11(13)14-5-2/h3-8H2,1-2H3
InChIKeyDWLYDBRSJIPFFM-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds7

About ethyl 3-methylidene-2-oxooctanoate

ethyl 3-methylidene-2-oxooctanoate (PubChem CID 141091200) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 3-methylidene-2-oxooctanoate.

Molecular Properties

Compound Nameethyl 3-methylidene-2-oxooctanoate
PubChem CID141091200
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 3-methylidene-2-oxooctanoate
SMILESC=C(CCCCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-9(3)10(12)11(13)14-5-2/h3-8H2,1-2H3
InChIKeyDWLYDBRSJIPFFM-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylideneicosanoate
CID 22336431
ethene;ethyl 2-methylideneoctanoate
CID 87556875
ethyl 2-oxoheptanoate
CID 11745091
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
ethyl 8-fluoro-2-methylideneoctanoate
CID 118365464
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
fluoromethyl 2-methylidenenonanoate
CID 160819966

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-2-oxooctanoate?
The IUPAC name of ethyl 3-methylidene-2-oxooctanoate (CID 141091200) is ethyl 3-methylidene-2-oxooctanoate.
What is the SMILES notation for ethyl 3-methylidene-2-oxooctanoate?
The canonical SMILES for ethyl 3-methylidene-2-oxooctanoate is C=C(CCCCC)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-methylidene-2-oxooctanoate?
The InChIKey is DWLYDBRSJIPFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-7-8-9(3)10(12)11(13)14-5-2/h3-8H2,1-2H3.
What are the key properties of ethyl 3-methylidene-2-oxooctanoate?
ethyl 3-methylidene-2-oxooctanoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-2-oxooctanoate is sourced from PubChem (CID 141091200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).