1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone

C10H14O3 — CID 163744695

IUPAC1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)CC1OC
InChIInChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-5,10H,6H2,1-3H3
InChIKeyLKUZGGLGIBOKBS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds3

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

1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 163744695) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID163744695
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)CC1OC
InChIInChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-5,10H,6H2,1-3H3
InChIKeyLKUZGGLGIBOKBS-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580492
3,4-Dimethoxycyclohex-2-en-1-one
CID 14414069
3,4,5-Trimethoxycyclohex-2-en-1-one
CID 134868498
Lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate
CID 134876468
1-(4,5,5,6-Tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 11075621
4,5-Dimethoxycyclohex-3-ene-1,2-dione
CID 4395782
1-(4-Hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 19350669
4-Ethoxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 57772206
1-(4,5-Dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone
CID 67830546
1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
CID 70313568
1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one
CID 71069820
1-(5-Methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 89073496

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone (CID 163744695) is 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=CC=C(C(C)=O)CC1OC.
What is the InChIKey of 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is LKUZGGLGIBOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-5,10H,6H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 163744695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).