4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde

C8H6O3 — CID 45082930

IUPAC4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde
SMILESCC1=CC(=O)C(C=O)=CC1=O
InChIInChI=1S/C8H6O3/c1-5-2-8(11)6(4-9)3-7(5)10/h2-4H,1H3
InChIKeyAVNXGAZHGSPSMX-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.21
Rot. Bonds1

About 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde

4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde (PubChem CID 45082930) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde
PubChem CID45082930
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde
SMILESCC1=CC(=O)C(C=O)=CC1=O
InChIInChI=1S/C8H6O3/c1-5-2-8(11)6(4-9)3-7(5)10/h2-4H,1H3
InChIKeyAVNXGAZHGSPSMX-UHFFFAOYSA-N
XLogP0.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde?
The IUPAC name of 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde (CID 45082930) is 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde?
The canonical SMILES for 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde is CC1=CC(=O)C(C=O)=CC1=O.
What is the InChIKey of 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde?
The InChIKey is AVNXGAZHGSPSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c1-5-2-8(11)6(4-9)3-7(5)10/h2-4H,1H3.
What are the key properties of 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde?
4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde has a molecular weight of 150.13 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 45082930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).