ethyl (E)-2-methylidene-7-oxooct-5-enoate

C11H16O3 — CID 11745564

IUPACethyl (E)-2-methylidene-7-oxooct-5-enoate
SMILESC=C(CC/C=C/C(C)=O)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-14-11(13)9(2)7-5-6-8-10(3)12/h6,8H,2,4-5,7H2,1,3H3/b8-6+
InChIKeyRGZCBEHMMNGLGG-SOFGYWHQSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds6

About ethyl (E)-2-methylidene-7-oxooct-5-enoate

ethyl (E)-2-methylidene-7-oxooct-5-enoate (PubChem CID 11745564) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (E)-2-methylidene-7-oxooct-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methylidene-7-oxooct-5-enoate
PubChem CID11745564
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (E)-2-methylidene-7-oxooct-5-enoate
SMILESC=C(CC/C=C/C(C)=O)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-14-11(13)9(2)7-5-6-8-10(3)12/h6,8H,2,4-5,7H2,1,3H3/b8-6+
InChIKeyRGZCBEHMMNGLGG-SOFGYWHQSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-methylideneicosanoate
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ethyl 2-methylprop-2-enoate
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ethene;ethyl 2-methylideneoctanoate
CID 87556875
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methylidene-7-oxooct-5-enoate?
The IUPAC name of ethyl (E)-2-methylidene-7-oxooct-5-enoate (CID 11745564) is ethyl (E)-2-methylidene-7-oxooct-5-enoate.
What is the SMILES notation for ethyl (E)-2-methylidene-7-oxooct-5-enoate?
The canonical SMILES for ethyl (E)-2-methylidene-7-oxooct-5-enoate is C=C(CC/C=C/C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-methylidene-7-oxooct-5-enoate?
The InChIKey is RGZCBEHMMNGLGG-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)9(2)7-5-6-8-10(3)12/h6,8H,2,4-5,7H2,1,3H3/b8-6+.
What are the key properties of ethyl (E)-2-methylidene-7-oxooct-5-enoate?
ethyl (E)-2-methylidene-7-oxooct-5-enoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methylidene-7-oxooct-5-enoate is sourced from PubChem (CID 11745564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).