5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde

C13H22O3 — CID 19904425

IUPAC5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OCC(C=O)(C2CCCCC2)CO1
InChIInChI=1S/C13H22O3/c1-12(2)15-9-13(8-14,10-16-12)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyOMBSQKQZALCXSO-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds2

About 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde

5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde (PubChem CID 19904425) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde.

Molecular Properties

Compound Name5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde
PubChem CID19904425
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OCC(C=O)(C2CCCCC2)CO1
InChIInChI=1S/C13H22O3/c1-12(2)15-9-13(8-14,10-16-12)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyOMBSQKQZALCXSO-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexylcyclohexane-1-carbaldehyde
CID 21479214
(2R)-2-cyclohexyl-2-methyloxirane
CID 101039402
1-cyclobutyl-4-methylcyclohexane-1-carbaldehyde
CID 131027775
1-cyclopropylcyclopentane-1-carbaldehyde
CID 131143275
bicyclo[2.2.0]hexane-1-carbaldehyde
CID 534324
1-(4-methylcyclohexyl)cyclobutane-1-carbaldehyde
CID 130700511
2-cyclopentyl-2-methyl-1,3-dioxane
CID 45098524
5-cyclohexyl-5-methyl-1,3-dioxane
CID 70232095
8a-methyl-2,3,4,4a,5,6,7,8-octahydrochromene
CID 58800826
(1S,5R)-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
CID 129497690
N-(2,2,5-trimethyl-1,3-dioxan-5-yl)formamide
CID 71350145
(8S)-7-hydroxy-8-methylbicyclo[5.2.0]nonane-8-carbaldehyde
CID 89295257

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The IUPAC name of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde (CID 19904425) is 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde.
What is the SMILES notation for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The canonical SMILES for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde is CC1(C)OCC(C=O)(C2CCCCC2)CO1.
What is the InChIKey of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The InChIKey is OMBSQKQZALCXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2)15-9-13(8-14,10-16-12)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde is sourced from PubChem (CID 19904425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).