1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone

C11H16O4 — CID 170746409

IUPAC1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=C(OC)C(OC)C(C(C)=O)C=C1
InChIInChI=1S/C11H16O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6,8,10H,1-4H3
InChIKeyADYHXUVFKCHFCA-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds4

About 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone

1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 170746409) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID170746409
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=C(OC)C(OC)C(C(C)=O)C=C1
InChIInChI=1S/C11H16O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6,8,10H,1-4H3
InChIKeyADYHXUVFKCHFCA-UHFFFAOYSA-N
XLogP1.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134882491
[(2S,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928855
[(2R,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928856
[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995492
[(2S,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995705
5-Acetyl-3,4,5-trimethoxybenzene
CID 171390657
1-[6-Bromo-4-methoxy-5,6-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone
CID 69650469
2-(1,4,5,6-Tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
CID 88670802
1-(6-Methoxycyclohexa-2,4-dien-1-yl)ethanone
CID 117790216
1-(2,3,7,8-Tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 147314799
1-(2,6-Dimethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 149140620

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone (CID 170746409) is 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone is COC1=C(OC)C(OC)C(C(C)=O)C=C1.
What is the InChIKey of 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is ADYHXUVFKCHFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6,8,10H,1-4H3.
What are the key properties of 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 212.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 170746409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).