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

C13H22O3 — CID 65350949

IUPAC(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone
SMILESCC1CCC(C(=O)C2COCCO2)CC1C
InChIInChI=1S/C13H22O3/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h9-12H,3-8H2,1-2H3
InChIKeyLURAWQBBCGAKQB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.04
Rot. Bonds2

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

(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone (PubChem CID 65350949) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone
PubChem CID65350949
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone
SMILESCC1CCC(C(=O)C2COCCO2)CC1C
InChIInChI=1S/C13H22O3/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h9-12H,3-8H2,1-2H3
InChIKeyLURAWQBBCGAKQB-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone
CID 65351381
cycloheptyl(1,4-dioxan-2-yl)methanone
CID 115875404
cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226
(3-aminocyclopentyl)-(3,4-dimethylcyclohexyl)methanone
CID 116587119
3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 63044373
(4-bromo-2-methylpyrrolidin-1-yl)-(1,4-dioxan-2-yl)methanone
CID 131140665
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 102783553
2-prop-1-en-2-yl-1,4-dioxane
CID 178036695
cyclopropyl(oxolan-2-yl)methanone
CID 65331065
N-methoxy-1,4-dioxane-2-carboxamide
CID 60756146
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone?
The IUPAC name of (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone (CID 65350949) is (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone is CC1CCC(C(=O)C2COCCO2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone?
The InChIKey is LURAWQBBCGAKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h9-12H,3-8H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone?
(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone has a molecular weight of 226.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 65350949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).