methyl (E)-4,7-dioxohept-5-enoate

C8H10O4 — CID 15326247

IUPACmethyl (E)-4,7-dioxohept-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/C=O
InChIInChI=1S/C8H10O4/c1-12-8(11)5-4-7(10)3-2-6-9/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyCICBUQHDJYXVES-NSCUHMNNSA-N
MW170.16 g/mol
LogP0.26
Rot. Bonds5

About methyl (E)-4,7-dioxohept-5-enoate

methyl (E)-4,7-dioxohept-5-enoate (PubChem CID 15326247) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (E)-4,7-dioxohept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-4,7-dioxohept-5-enoate
PubChem CID15326247
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (E)-4,7-dioxohept-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/C=O
InChIInChI=1S/C8H10O4/c1-12-8(11)5-4-7(10)3-2-6-9/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyCICBUQHDJYXVES-NSCUHMNNSA-N
XLogP0.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,7-dioxohept-5-enoate?
The IUPAC name of methyl (E)-4,7-dioxohept-5-enoate (CID 15326247) is methyl (E)-4,7-dioxohept-5-enoate.
What is the SMILES notation for methyl (E)-4,7-dioxohept-5-enoate?
The canonical SMILES for methyl (E)-4,7-dioxohept-5-enoate is COC(=O)CCC(=O)/C=C/C=O.
What is the InChIKey of methyl (E)-4,7-dioxohept-5-enoate?
The InChIKey is CICBUQHDJYXVES-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-8(11)5-4-7(10)3-2-6-9/h2-3,6H,4-5H2,1H3/b3-2+.
What are the key properties of methyl (E)-4,7-dioxohept-5-enoate?
methyl (E)-4,7-dioxohept-5-enoate has a molecular weight of 170.16 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,7-dioxohept-5-enoate is sourced from PubChem (CID 15326247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).