1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone

C11H16O3 — CID 163989758

IUPAC1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)CC1(C)OC
InChIInChI=1S/C11H16O3/c1-8(12)9-5-6-10(13-3)11(2,7-9)14-4/h5-6H,7H2,1-4H3
InChIKeyTZOKTAWNXBEBJT-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds3

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

1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 163989758) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID163989758
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)CC1(C)OC
InChIInChI=1S/C11H16O3/c1-8(12)9-5-6-10(13-3)11(2,7-9)14-4/h5-6H,7H2,1-4H3
InChIKeyTZOKTAWNXBEBJT-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893678
4-Methoxy-4-(methoxymethyl)cyclohex-2-en-1-one
CID 10678732
(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 163076095
1-(4,5-Dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone
CID 67830546
(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione
CID 89131286
4-Methoxy-6,7-dihydronaphthalene-1,2-dione
CID 89326566
1-(2,4-Dimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 143211196
1-(4,5-Dimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 163744695
5,6-dimethoxy-6-methyl-3,7-dihydro-2H-inden-1-one
CID 164071308
6,7-Diethoxy-5,6-dihydronaphthalene-1,4-dione
CID 71429934
(3-Methoxy-4,6-dimethylidenecyclohex-2-en-1-ylidene)-methyloxidanium
CID 101255658
4-Methoxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one
CID 163076094

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone (CID 163989758) is 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone is COC1=CC=C(C(C)=O)CC1(C)OC.
What is the InChIKey of 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is TZOKTAWNXBEBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)9-5-6-10(13-3)11(2,7-9)14-4/h5-6H,7H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone?
1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 196.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 163989758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).