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

C9H12O4 — CID 134986455

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

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

2,3,4-trimethoxycyclohexa-2,5-dien-1-one (PubChem CID 134986455) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,3,4-trimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3,4-trimethoxycyclohexa-2,5-dien-1-one
PubChem CID134986455
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,3,4-trimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(OC)C=CC1=O
InChIInChI=1S/C9H12O4/c1-11-7-5-4-6(10)8(12-2)9(7)13-3/h4-5,7H,1-3H3
InChIKeyIIMGUQKBYDZTQA-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

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Related Compounds

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CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
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CID 3252046
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
4H-Pyran-4-one, 2-BuOMe-5-hydroxy-
CID 9990313
2-Ethoxymethyl-5-hydroxy-gamma-pyrone
CID 10531257
5-hydroxy-2-(methoxymethyl)-4H-pyran-4-one
CID 10531300
4H-Pyran-4-one, 2-PrOMe-5-hydroxy-
CID 10555631
2,4,4,5-Tetramethoxycyclohexa-2,5-dien-1-one
CID 11830800
Ethyl 4-oxo-4H-pyran-2-carboxylate
CID 12417446
ethyl 6-methyl-4-oxo-4H-pyran-2-carboxylate
CID 15578414
2-(Hydroxymethyl)-5-prop-2-enoxypyran-4-one
CID 20579589

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3,4-trimethoxycyclohexa-2,5-dien-1-one (CID 134986455) is 2,3,4-trimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3,4-trimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3,4-trimethoxycyclohexa-2,5-dien-1-one is COC1=C(OC)C(OC)C=CC1=O.
What is the InChIKey of 2,3,4-trimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is IIMGUQKBYDZTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-7-5-4-6(10)8(12-2)9(7)13-3/h4-5,7H,1-3H3.
What are the key properties of 2,3,4-trimethoxycyclohexa-2,5-dien-1-one?
2,3,4-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 2,3,4-trimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134986455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).