ethyl (7Z)-3,6-dioxododeca-7,11-dienoate

C14H20O4 — CID 135043119

IUPACethyl (7Z)-3,6-dioxododeca-7,11-dienoate
SMILESC=CCC/C=C\C(=O)CCC(=O)CC(=O)OCC
InChIInChI=1S/C14H20O4/c1-3-5-6-7-8-12(15)9-10-13(16)11-14(17)18-4-2/h3,7-8H,1,4-6,9-11H2,2H3/b8-7-
InChIKeyUWFSGIBGVJFFFM-FPLPWBNLSA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds10

About ethyl (7Z)-3,6-dioxododeca-7,11-dienoate

ethyl (7Z)-3,6-dioxododeca-7,11-dienoate (PubChem CID 135043119) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (7Z)-3,6-dioxododeca-7,11-dienoate.

Molecular Properties

Compound Nameethyl (7Z)-3,6-dioxododeca-7,11-dienoate
PubChem CID135043119
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (7Z)-3,6-dioxododeca-7,11-dienoate
SMILESC=CCC/C=C\C(=O)CCC(=O)CC(=O)OCC
InChIInChI=1S/C14H20O4/c1-3-5-6-7-8-12(15)9-10-13(16)11-14(17)18-4-2/h3,7-8H,1,4-6,9-11H2,2H3/b8-7-
InChIKeyUWFSGIBGVJFFFM-FPLPWBNLSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (7Z)-3,6-dioxododeca-7,11-dienoate?
The IUPAC name of ethyl (7Z)-3,6-dioxododeca-7,11-dienoate (CID 135043119) is ethyl (7Z)-3,6-dioxododeca-7,11-dienoate.
What is the SMILES notation for ethyl (7Z)-3,6-dioxododeca-7,11-dienoate?
The canonical SMILES for ethyl (7Z)-3,6-dioxododeca-7,11-dienoate is C=CCC/C=C\C(=O)CCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl (7Z)-3,6-dioxododeca-7,11-dienoate?
The InChIKey is UWFSGIBGVJFFFM-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-5-6-7-8-12(15)9-10-13(16)11-14(17)18-4-2/h3,7-8H,1,4-6,9-11H2,2H3/b8-7-.
What are the key properties of ethyl (7Z)-3,6-dioxododeca-7,11-dienoate?
ethyl (7Z)-3,6-dioxododeca-7,11-dienoate has a molecular weight of 252.31 g/mol, XLogP of 2.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7Z)-3,6-dioxododeca-7,11-dienoate is sourced from PubChem (CID 135043119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).