ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate

C14H22O3 — CID 71427748

IUPACethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate
SMILESC=CCC(C)CCC(=O)C(=CC)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-5-8-11(4)9-10-13(15)12(6-2)14(16)17-7-3/h5-6,11H,1,7-10H2,2-4H3
InChIKeyWTJHFIYTSJMTAM-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.06
Rot. Bonds8

About ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate

ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate (PubChem CID 71427748) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate
PubChem CID71427748
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate
SMILESC=CCC(C)CCC(=O)C(=CC)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-5-8-11(4)9-10-13(15)12(6-2)14(16)17-7-3/h5-6,11H,1,7-10H2,2-4H3
InChIKeyWTJHFIYTSJMTAM-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate?
The IUPAC name of ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate (CID 71427748) is ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate.
What is the SMILES notation for ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate?
The canonical SMILES for ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate is C=CCC(C)CCC(=O)C(=CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate?
The InChIKey is WTJHFIYTSJMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-8-11(4)9-10-13(15)12(6-2)14(16)17-7-3/h5-6,11H,1,7-10H2,2-4H3.
What are the key properties of ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate?
ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate has a molecular weight of 238.33 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate is sourced from PubChem (CID 71427748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).