methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate

C13H20O4 — CID 132487779

IUPACmethyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate
SMILESCC/C=C(\C)/C(=O)C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-6-7-8(2)11(14)9(3)12(15)10(4)13(16)17-5/h7,9-10H,6H2,1-5H3/b8-7+
InChIKeyVBFLCLDSGGWWJP-BQYQJAHWSA-N
MW240.29 g/mol
LogP2.60
Rot. Bonds7

About methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate

methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate (PubChem CID 132487779) has the molecular formula C13H20O4 and a molecular weight of 240.29 g/mol. Its IUPAC name is methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate.

Molecular Properties

Compound Namemethyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate
PubChem CID132487779
Molecular FormulaC13H20O4
Molecular Weight240.29 g/mol
Exact Mass240.14
IUPAC Namemethyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate
SMILESCC/C=C(\C)/C(=O)C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-6-7-8(2)11(14)9(3)12(15)10(4)13(16)17-5/h7,9-10H,6H2,1-5H3/b8-7+
InChIKeyVBFLCLDSGGWWJP-BQYQJAHWSA-N
XLogP2.60
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity341

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
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Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
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Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate?
The IUPAC name of methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate (CID 132487779) is methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate.
What is the SMILES notation for methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate?
The canonical SMILES for methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate is CC/C=C(\C)/C(=O)C(C)C(=O)C(C)C(=O)OC.
What is the InChIKey of methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate?
The InChIKey is VBFLCLDSGGWWJP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-7-8(2)11(14)9(3)12(15)10(4)13(16)17-5/h7,9-10H,6H2,1-5H3/b8-7+.
What are the key properties of methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate?
methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate has a molecular weight of 240.29 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate is sourced from PubChem (CID 132487779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).