3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one

C12H22O3 — CID 23318474

IUPAC3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one
SMILESCOC(OC)C1C(C)CCC(=O)C1(C)C
InChIInChI=1S/C12H22O3/c1-8-6-7-9(13)12(2,3)10(8)11(14-4)15-5/h8,10-11H,6-7H2,1-5H3
InChIKeyAUIBANKMPIRIIC-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.25
Rot. Bonds3

About 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one

3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one (PubChem CID 23318474) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one
PubChem CID23318474
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one
SMILESCOC(OC)C1C(C)CCC(=O)C1(C)C
InChIInChI=1S/C12H22O3/c1-8-6-7-9(13)12(2,3)10(8)11(14-4)15-5/h8,10-11H,6-7H2,1-5H3
InChIKeyAUIBANKMPIRIIC-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one?
The IUPAC name of 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one (CID 23318474) is 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one.
What is the SMILES notation for 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one?
The canonical SMILES for 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one is COC(OC)C1C(C)CCC(=O)C1(C)C.
What is the InChIKey of 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one?
The InChIKey is AUIBANKMPIRIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-6-7-9(13)12(2,3)10(8)11(14-4)15-5/h8,10-11H,6-7H2,1-5H3.
What are the key properties of 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one?
3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one has a molecular weight of 214.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one is sourced from PubChem (CID 23318474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).