2-methyl-1,4-dioxane-2-carbaldehyde

C6H10O3 — CID 142778222

IUPAC2-methyl-1,4-dioxane-2-carbaldehyde
SMILESCC1(C=O)COCCO1
InChIInChI=1S/C6H10O3/c1-6(4-7)5-8-2-3-9-6/h4H,2-3,5H2,1H3
InChIKeyPUHDMVKQLZZYTH-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.01
Rot. Bonds1

About 2-methyl-1,4-dioxane-2-carbaldehyde

2-methyl-1,4-dioxane-2-carbaldehyde (PubChem CID 142778222) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-methyl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1,4-dioxane-2-carbaldehyde
PubChem CID142778222
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-methyl-1,4-dioxane-2-carbaldehyde
SMILESCC1(C=O)COCCO1
InChIInChI=1S/C6H10O3/c1-6(4-7)5-8-2-3-9-6/h4H,2-3,5H2,1H3
InChIKeyPUHDMVKQLZZYTH-UHFFFAOYSA-N
XLogP-0.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.01
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 2-methyl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of 2-methyl-1,4-dioxane-2-carbaldehyde (CID 142778222) is 2-methyl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for 2-methyl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for 2-methyl-1,4-dioxane-2-carbaldehyde is CC1(C=O)COCCO1.
What is the InChIKey of 2-methyl-1,4-dioxane-2-carbaldehyde?
The InChIKey is PUHDMVKQLZZYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(4-7)5-8-2-3-9-6/h4H,2-3,5H2,1H3.
What are the key properties of 2-methyl-1,4-dioxane-2-carbaldehyde?
2-methyl-1,4-dioxane-2-carbaldehyde has a molecular weight of 130.14 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 142778222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).