(4Z)-3H-dioxocin-6-one

C6H6O3 — CID 173102175

IUPAC(4Z)-3H-dioxocin-6-one
SMILESO=C1C=COOC/C=C\1
InChIInChI=1S/C6H6O3/c7-6-2-1-4-8-9-5-3-6/h1-3,5H,4H2/b2-1-,5-3?
InChIKeyFITDWDTUQVYTIM-SQLAAYPZSA-N
MW126.11 g/mol
LogP0.59
Rot. Bonds

About (4Z)-3H-dioxocin-6-one

(4Z)-3H-dioxocin-6-one (PubChem CID 173102175) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is (4Z)-3H-dioxocin-6-one.

Molecular Properties

Compound Name(4Z)-3H-dioxocin-6-one
PubChem CID173102175
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name(4Z)-3H-dioxocin-6-one
SMILESO=C1C=COOC/C=C\1
InChIInChI=1S/C6H6O3/c7-6-2-1-4-8-9-5-3-6/h1-3,5H,4H2/b2-1-,5-3?
InChIKeyFITDWDTUQVYTIM-SQLAAYPZSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3H-dioxocin-6-one?
The IUPAC name of (4Z)-3H-dioxocin-6-one (CID 173102175) is (4Z)-3H-dioxocin-6-one.
What is the SMILES notation for (4Z)-3H-dioxocin-6-one?
The canonical SMILES for (4Z)-3H-dioxocin-6-one is O=C1C=COOC/C=C\1.
What is the InChIKey of (4Z)-3H-dioxocin-6-one?
The InChIKey is FITDWDTUQVYTIM-SQLAAYPZSA-N. The full InChI is InChI=1S/C6H6O3/c7-6-2-1-4-8-9-5-3-6/h1-3,5H,4H2/b2-1-,5-3?.
What are the key properties of (4Z)-3H-dioxocin-6-one?
(4Z)-3H-dioxocin-6-one has a molecular weight of 126.11 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3H-dioxocin-6-one is sourced from PubChem (CID 173102175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).