3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one

C10H16O4 — CID 134987628

IUPAC3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)CCC1(OC)OC
InChIInChI=1S/C10H16O4/c1-7-8(11)5-6-10(13-3,14-4)9(7)12-2/h5-6H2,1-4H3
InChIKeyJFRZOGAYYJHFEE-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.26
Rot. Bonds3

About 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one

3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one (PubChem CID 134987628) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one
PubChem CID134987628
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)CCC1(OC)OC
InChIInChI=1S/C10H16O4/c1-7-8(11)5-6-10(13-3,14-4)9(7)12-2/h5-6H2,1-4H3
InChIKeyJFRZOGAYYJHFEE-UHFFFAOYSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,4-Trimethoxy-2-cyclohexen-1-one
CID 24978363
4,4-Dimethoxy-2,3-dimethylcyclohex-2-en-1-one
CID 102227138
3,4,4-Trimethoxy-5-methylcyclohex-2-en-1-one
CID 118674614
(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
CID 132820606
Phenobarbital Impurity 17
CID 177837661

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one (CID 134987628) is 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one is COC1=C(C)C(=O)CCC1(OC)OC.
What is the InChIKey of 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one?
The InChIKey is JFRZOGAYYJHFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7-8(11)5-6-10(13-3,14-4)9(7)12-2/h5-6H2,1-4H3.
What are the key properties of 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one?
3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one has a molecular weight of 200.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethoxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 134987628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).