5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde

C13H16O3 — CID 174828336

IUPAC5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde
SMILESCCC1(c2ccccc2)COC(C=O)OC1
InChIInChI=1S/C13H16O3/c1-2-13(11-6-4-3-5-7-11)9-15-12(8-14)16-10-13/h3-8,12H,2,9-10H2,1H3
InChIKeyGOJJZZQDSMAQTD-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.91
Rot. Bonds3

About 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde

5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde (PubChem CID 174828336) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde
PubChem CID174828336
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde
SMILESCCC1(c2ccccc2)COC(C=O)OC1
InChIInChI=1S/C13H16O3/c1-2-13(11-6-4-3-5-7-11)9-15-12(8-14)16-10-13/h3-8,12H,2,9-10H2,1H3
InChIKeyGOJJZZQDSMAQTD-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.91
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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde?
The IUPAC name of 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde (CID 174828336) is 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde.
What is the SMILES notation for 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde?
The canonical SMILES for 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde is CCC1(c2ccccc2)COC(C=O)OC1.
What is the InChIKey of 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde?
The InChIKey is GOJJZZQDSMAQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-13(11-6-4-3-5-7-11)9-15-12(8-14)16-10-13/h3-8,12H,2,9-10H2,1H3.
What are the key properties of 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde?
5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde has a molecular weight of 220.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde is sourced from PubChem (CID 174828336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).