5,6,6-trimethoxycyclohexa-2,4-dien-1-one

C9H12O4 — CID 11401166

IUPAC5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C9H12O4/c1-11-8-6-4-5-7(10)9(8,12-2)13-3/h4-6H,1-3H3
InChIKeyVIECNZAFBVGAFK-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds3

About 5,6,6-trimethoxycyclohexa-2,4-dien-1-one

5,6,6-trimethoxycyclohexa-2,4-dien-1-one (PubChem CID 11401166) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5,6,6-trimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5,6,6-trimethoxycyclohexa-2,4-dien-1-one
PubChem CID11401166
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C9H12O4/c1-11-8-6-4-5-7(10)9(8,12-2)13-3/h4-6H,1-3H3
InChIKeyVIECNZAFBVGAFK-UHFFFAOYSA-N
XLogP0.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 5,6,6-trimethoxycyclohexa-2,4-dien-1-one (CID 11401166) is 5,6,6-trimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 5,6,6-trimethoxycyclohexa-2,4-dien-1-one is COC1=CC=CC(=O)C1(OC)OC.
What is the InChIKey of 5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is VIECNZAFBVGAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-8-6-4-5-7(10)9(8,12-2)13-3/h4-6H,1-3H3.
What are the key properties of 5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
5,6,6-trimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 184.19 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11401166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).