3,5-dioxohept-6-enoic acid

C7H8O4 — CID 18926925

IUPAC3,5-dioxohept-6-enoic acid
SMILESC=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C7H8O4/c1-2-5(8)3-6(9)4-7(10)11/h2H,1,3-4H2,(H,10,11)
InChIKeyIAOPXZIZXDQVQM-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.18
Rot. Bonds5

About 3,5-dioxohept-6-enoic acid

3,5-dioxohept-6-enoic acid (PubChem CID 18926925) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3,5-dioxohept-6-enoic acid.

Molecular Properties

Compound Name3,5-dioxohept-6-enoic acid
PubChem CID18926925
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3,5-dioxohept-6-enoic acid
SMILESC=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C7H8O4/c1-2-5(8)3-6(9)4-7(10)11/h2H,1,3-4H2,(H,10,11)
InChIKeyIAOPXZIZXDQVQM-UHFFFAOYSA-N
XLogP0.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxohept-6-enoic acid?
The IUPAC name of 3,5-dioxohept-6-enoic acid (CID 18926925) is 3,5-dioxohept-6-enoic acid.
What is the SMILES notation for 3,5-dioxohept-6-enoic acid?
The canonical SMILES for 3,5-dioxohept-6-enoic acid is C=CC(=O)CC(=O)CC(=O)O.
What is the InChIKey of 3,5-dioxohept-6-enoic acid?
The InChIKey is IAOPXZIZXDQVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-5(8)3-6(9)4-7(10)11/h2H,1,3-4H2,(H,10,11).
What are the key properties of 3,5-dioxohept-6-enoic acid?
3,5-dioxohept-6-enoic acid has a molecular weight of 156.14 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxohept-6-enoic acid is sourced from PubChem (CID 18926925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).