1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone

C12H18O5 — CID 11075621

IUPAC1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)C(OC)C1(OC)OC
InChIInChI=1S/C12H18O5/c1-8(13)9-6-7-10(14-2)12(16-4,17-5)11(9)15-3/h6-7,11H,1-5H3
InChIKeyYJWCFKOEDZQYCL-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds5

About 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone

1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 11075621) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID11075621
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)C(OC)C1(OC)OC
InChIInChI=1S/C12H18O5/c1-8(13)9-6-7-10(14-2)12(16-4,17-5)11(9)15-3/h6-7,11H,1-5H3
InChIKeyYJWCFKOEDZQYCL-UHFFFAOYSA-N
XLogP1.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Trimethoxycyclohex-2-en-1-one
CID 134868498
4,5,5-Trimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 154016713
1-(3a,4-Dihydro-1,3-benzodioxol-5-yl)ethanone
CID 154561296
1-(4,5-Dimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 163744695
Methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate
CID 164522024
1-(2-Hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 15123486
1-(2,6-Dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 15123491
6,7-Diethoxy-5,6-dihydronaphthalene-1,4-dione
CID 71429934
1-(2-Hydroxy-5,5,6-trimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 85620645
1-(2,6-Dihydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 101620036

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone (CID 11075621) is 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=CC=C(C(C)=O)C(OC)C1(OC)OC.
What is the InChIKey of 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is YJWCFKOEDZQYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(13)9-6-7-10(14-2)12(16-4,17-5)11(9)15-3/h6-7,11H,1-5H3.
What are the key properties of 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 242.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 11075621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).