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

C9H12O4 — CID 592741

IUPAC2,4,4-trimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(OC)(OC)C=CC1=O
InChIInChI=1S/C9H12O4/c1-11-8-6-9(12-2,13-3)5-4-7(8)10/h4-6H,1-3H3
InChIKeyQYTUVLLAROPCNG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds3

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

2,4,4-trimethoxycyclohexa-2,5-dien-1-one (PubChem CID 592741) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,4,4-trimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,4-trimethoxycyclohexa-2,5-dien-1-one
PubChem CID592741
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,4,4-trimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(OC)(OC)C=CC1=O
InChIInChI=1S/C9H12O4/c1-11-8-6-9(12-2,13-3)5-4-7(8)10/h4-6H,1-3H3
InChIKeyQYTUVLLAROPCNG-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

2,3-Dimethoxy-p-benzoquinone
CID 76565
4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
Carbonic acid, ethyl 2-methyl-4-oxo-4H-pyran-3-yl ester
CID 109620
(6R)-4,6-dimethoxy-6-methyl-2H-pyran-5-one
CID 162891934
2,5-Cyclohexadien-1-one, 3,4,4-trimethoxy-
CID 592826
2,4,4,5-Tetramethoxycyclohexa-2,5-dien-1-one
CID 11830800
2,4-Dimethoxy-2-methyl-6H-pyran-3-one
CID 85526577
1,4-Dioxaspiro[4.5]deca-6,9-dien-8-one, 7-methoxy-
CID 556647
3-(Methoxymethoxy)-2-methylpyran-4-one
CID 10749657
6-Acetyl-2,2-dimethyl-2H,4H-1,3-dioxin-4-one
CID 14638415
Ethoxymethoxyquinone
CID 129776593
10-Methoxy-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one
CID 134936660

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,4-trimethoxycyclohexa-2,5-dien-1-one (CID 592741) is 2,4,4-trimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,4-trimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,4-trimethoxycyclohexa-2,5-dien-1-one is COC1=CC(OC)(OC)C=CC1=O.
What is the InChIKey of 2,4,4-trimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is QYTUVLLAROPCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-8-6-9(12-2,13-3)5-4-7(8)10/h4-6H,1-3H3.
What are the key properties of 2,4,4-trimethoxycyclohexa-2,5-dien-1-one?
2,4,4-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 2,4,4-trimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 592741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).