5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde

C10H18O3 — CID 14401442

IUPAC5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde
SMILESCC(C)C1OC(C=O)OCC1(C)C
InChIInChI=1S/C10H18O3/c1-7(2)9-10(3,4)6-12-8(5-11)13-9/h5,7-9H,6H2,1-4H3
InChIKeyAQNWGRKFRBQOIU-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.61
Rot. Bonds2

About 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde

5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde (PubChem CID 14401442) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde
PubChem CID14401442
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde
SMILESCC(C)C1OC(C=O)OCC1(C)C
InChIInChI=1S/C10H18O3/c1-7(2)9-10(3,4)6-12-8(5-11)13-9/h5,7-9H,6H2,1-4H3
InChIKeyAQNWGRKFRBQOIU-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde?
The IUPAC name of 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde (CID 14401442) is 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde.
What is the SMILES notation for 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde?
The canonical SMILES for 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde is CC(C)C1OC(C=O)OCC1(C)C.
What is the InChIKey of 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde?
The InChIKey is AQNWGRKFRBQOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)9-10(3,4)6-12-8(5-11)13-9/h5,7-9H,6H2,1-4H3.
What are the key properties of 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde?
5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde has a molecular weight of 186.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde is sourced from PubChem (CID 14401442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).