cycloheptyl(1,4-dioxan-2-yl)methanone

C12H20O3 — CID 115875404

IUPACcycloheptyl(1,4-dioxan-2-yl)methanone
SMILESO=C(C1CCCCCC1)C1COCCO1
InChIInChI=1S/C12H20O3/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h10-11H,1-9H2
InChIKeyUXUKYYDBSNMOIU-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.94
Rot. Bonds2

About cycloheptyl(1,4-dioxan-2-yl)methanone

cycloheptyl(1,4-dioxan-2-yl)methanone (PubChem CID 115875404) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cycloheptyl(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Namecycloheptyl(1,4-dioxan-2-yl)methanone
PubChem CID115875404
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecycloheptyl(1,4-dioxan-2-yl)methanone
SMILESO=C(C1CCCCCC1)C1COCCO1
InChIInChI=1S/C12H20O3/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h10-11H,1-9H2
InChIKeyUXUKYYDBSNMOIU-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxan-2-yl-(3-methylcyclohexyl)methanone
CID 65351381
oxan-2-yl(oxan-3-yl)methanone
CID 107138647
(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methanone
CID 65350949
cycloheptyl(oxolan-3-yl)methanone
CID 65399453
(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
CID 81125447
cyclopropyl(oxolan-2-yl)methanone
CID 65331065
3-(1,4-dioxane-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 63044373
N-[2-(cycloheptylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 81424330
1,4-dioxan-2-yl-(2-piperidin-4-ylazepan-1-yl)methanone
CID 64612086
1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031794
cycloheptyl-(4-ethylmorpholin-2-yl)methanone
CID 82931691
2-[1-(1,4-dioxane-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899293

Frequently Asked Questions

What is the IUPAC name of cycloheptyl(1,4-dioxan-2-yl)methanone?
The IUPAC name of cycloheptyl(1,4-dioxan-2-yl)methanone (CID 115875404) is cycloheptyl(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for cycloheptyl(1,4-dioxan-2-yl)methanone?
The canonical SMILES for cycloheptyl(1,4-dioxan-2-yl)methanone is O=C(C1CCCCCC1)C1COCCO1.
What is the InChIKey of cycloheptyl(1,4-dioxan-2-yl)methanone?
The InChIKey is UXUKYYDBSNMOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h10-11H,1-9H2.
What are the key properties of cycloheptyl(1,4-dioxan-2-yl)methanone?
cycloheptyl(1,4-dioxan-2-yl)methanone has a molecular weight of 212.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 115875404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).