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

C11H16O4 — CID 171390657

IUPAC1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CC=CC(OC)(C(C)=O)C1OC
InChIInChI=1S/C11H16O4/c1-8(12)11(15-4)7-5-6-9(13-2)10(11)14-3/h5-7,10H,1-4H3
InChIKeyIQDGJCTZTXGUCU-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.08
Rot. Bonds4

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

1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 171390657) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID171390657
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CC=CC(OC)(C(C)=O)C1OC
InChIInChI=1S/C11H16O4/c1-8(12)11(15-4)7-5-6-9(13-2)10(11)14-3/h5-7,10H,1-4H3
InChIKeyIQDGJCTZTXGUCU-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-(2H-pyran-2-yl)butan-2-one
CID 21537143
1-(1,6-Diethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 69821775
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88244508
2-(1,4,5,6-Tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
CID 88670802
1,4,5,6-Tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 151194435
1-(1,3,5-Trihydroxy-6-methoxycyclohexa-2,4-dien-1-yl)ethanone
CID 154362391
1-(4,5,6-Trimethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 170746409
5,6-Dimethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 12141272

Frequently Asked Questions

What is the IUPAC name of 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone (CID 171390657) is 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone is COC1=CC=CC(OC)(C(C)=O)C1OC.
What is the InChIKey of 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is IQDGJCTZTXGUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)11(15-4)7-5-6-9(13-2)10(11)14-3/h5-7,10H,1-4H3.
What are the key properties of 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone?
1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 212.24 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5,6-trimethoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 171390657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).