1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone

C12H20O3 — CID 65351381

IUPAC1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone
SMILESCC1CCCC(C(=O)C2COCCO2)C1
InChIInChI=1S/C12H20O3/c1-9-3-2-4-10(7-9)12(13)11-8-14-5-6-15-11/h9-11H,2-8H2,1H3
InChIKeyDFBSXVGNYSVDAZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.80
Rot. Bonds2

About 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone

1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone (PubChem CID 65351381) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone.

Molecular Properties

Compound Name1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone
PubChem CID65351381
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone
SMILESCC1CCCC(C(=O)C2COCCO2)C1
InChIInChI=1S/C12H20O3/c1-9-3-2-4-10(7-9)12(13)11-8-14-5-6-15-11/h9-11H,2-8H2,1H3
InChIKeyDFBSXVGNYSVDAZ-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cycloheptyl(1,4-dioxan-2-yl)methanone
CID 115875404
(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone
CID 65350949
(3-methylcyclohexyl)-(4-methylmorpholin-2-yl)methanone
CID 79077097
6-bicyclo[3.1.0]hexanyl-(3-methylcyclohexyl)methanone
CID 114976402
3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 63044373
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
oxan-2-yl(oxan-3-yl)methanone
CID 107138647
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
cycloheptyl-(3-methylcyclopentyl)methanone
CID 82931083
2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one
CID 114976325
(3-methylcyclohexyl)-[4-(propylamino)oxolan-3-yl]methanone
CID 116587762
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone?
The IUPAC name of 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone (CID 65351381) is 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone.
What is the SMILES notation for 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone?
The canonical SMILES for 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone is CC1CCCC(C(=O)C2COCCO2)C1.
What is the InChIKey of 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone?
The InChIKey is DFBSXVGNYSVDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9-3-2-4-10(7-9)12(13)11-8-14-5-6-15-11/h9-11H,2-8H2,1H3.
What are the key properties of 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone?
1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone has a molecular weight of 212.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone is sourced from PubChem (CID 65351381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).