2,6-dioxocyclohex-3-ene-1-carbaldehyde

C7H6O3 — CID 53393140

IUPAC2,6-dioxocyclohex-3-ene-1-carbaldehyde
SMILESO=CC1C(=O)C=CCC1=O
InChIInChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-2,4-5H,3H2
InChIKeyIZGLYCTVSAYFJX-UHFFFAOYSA-N
MW138.12 g/mol
LogP-0.10
Rot. Bonds1

About 2,6-dioxocyclohex-3-ene-1-carbaldehyde

2,6-dioxocyclohex-3-ene-1-carbaldehyde (PubChem CID 53393140) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 2,6-dioxocyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name2,6-dioxocyclohex-3-ene-1-carbaldehyde
PubChem CID53393140
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name2,6-dioxocyclohex-3-ene-1-carbaldehyde
SMILESO=CC1C(=O)C=CCC1=O
InChIInChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-2,4-5H,3H2
InChIKeyIZGLYCTVSAYFJX-UHFFFAOYSA-N
XLogP-0.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxocyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 2,6-dioxocyclohex-3-ene-1-carbaldehyde (CID 53393140) is 2,6-dioxocyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 2,6-dioxocyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 2,6-dioxocyclohex-3-ene-1-carbaldehyde is O=CC1C(=O)C=CCC1=O.
What is the InChIKey of 2,6-dioxocyclohex-3-ene-1-carbaldehyde?
The InChIKey is IZGLYCTVSAYFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-2,4-5H,3H2.
What are the key properties of 2,6-dioxocyclohex-3-ene-1-carbaldehyde?
2,6-dioxocyclohex-3-ene-1-carbaldehyde has a molecular weight of 138.12 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxocyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 53393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).