4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one

C12H20O3 — CID 13374312

IUPAC4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCOC(OC)C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C12H20O3/c1-8-6-9(13)7-12(2,3)10(8)11(14-4)15-5/h6,10-11H,7H2,1-5H3
InChIKeyNTSLCKGGAZVUCG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.17
Rot. Bonds3

About 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one

4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 13374312) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID13374312
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCOC(OC)C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C12H20O3/c1-8-6-9(13)7-12(2,3)10(8)11(14-4)15-5/h6,10-11H,7H2,1-5H3
InChIKeyNTSLCKGGAZVUCG-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
Methyl 2,6,6-trimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 68133032
2-(3,3-Dimethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-3-en-1-one
CID 134987880
4-[1,3]Dioxolan-2-yl-3,4-dimethyl-cyclohex-2-enone
CID 552123
4-(Dimethoxymethyl)-3,4-dimethyl-2-cyclohexen-1-one
CID 554374
4-[1,3]Dioxan-2-yl-3,4-dimethylcyclohex-2-enone
CID 560108
(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11066324
2-Methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 101099871
4-(Diethoxymethyl)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CID 71321453
(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one
CID 138606711
(4R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606719

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one (CID 13374312) is 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one is COC(OC)C1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is NTSLCKGGAZVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-6-9(13)7-12(2,3)10(8)11(14-4)15-5/h6,10-11H,7H2,1-5H3.
What are the key properties of 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 13374312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).