3,4,4-trimethoxycyclohexa-2,5-dien-1-one

C9H12O4 — CID 592826

IUPAC3,4,4-trimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C9H12O4/c1-11-8-6-7(10)4-5-9(8,12-2)13-3/h4-6H,1-3H3
InChIKeyXJJDJYIGQZYZKO-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds3

About 3,4,4-trimethoxycyclohexa-2,5-dien-1-one

3,4,4-trimethoxycyclohexa-2,5-dien-1-one (PubChem CID 592826) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3,4,4-trimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3,4,4-trimethoxycyclohexa-2,5-dien-1-one
PubChem CID592826
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3,4,4-trimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C9H12O4/c1-11-8-6-7(10)4-5-9(8,12-2)13-3/h4-6H,1-3H3
InChIKeyXJJDJYIGQZYZKO-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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Related Compounds

4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
2,4,4,5-Tetramethoxycyclohexa-2,5-dien-1-one
CID 11830800
3,4,4,5-Tetramethoxycyclohexa-2,5-dien-1-one
CID 13815814
1,4-Dioxaspiro[4.5]deca-6,9-dien-8-one, 7-methoxy-
CID 556647
2,5-Cyclohexadien-1-one, 2,4,4-trimethoxy-
CID 592741
4,4,5-Trimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 11138071
3,4,4-Trimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
CID 12445136
1,3,3,6,6-Pentamethoxycyclohexa-1,4-diene
CID 10263238
3,4,4-Trimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 12596862
4-Ethoxy-3,4,5-trimethoxycyclohexa-2,5-dien-1-one
CID 13815815
(3E)-5,5,5-Trimethoxy-3-penten-2-one
CID 5372681
(Z)-5,5,5-Trimethoxy-3-penten-2-one
CID 21160583

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 3,4,4-trimethoxycyclohexa-2,5-dien-1-one (CID 592826) is 3,4,4-trimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3,4,4-trimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 3,4,4-trimethoxycyclohexa-2,5-dien-1-one is COC1=CC(=O)C=CC1(OC)OC.
What is the InChIKey of 3,4,4-trimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is XJJDJYIGQZYZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-8-6-7(10)4-5-9(8,12-2)13-3/h4-6H,1-3H3.
What are the key properties of 3,4,4-trimethoxycyclohexa-2,5-dien-1-one?
3,4,4-trimethoxycyclohexa-2,5-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 3,4,4-trimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 592826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).