2,2-dimethyl-1,3-dioxane-4-carbaldehyde

C7H12O3 — CID 10953638

IUPAC2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)OCCC(C=O)O1
InChIInChI=1S/C7H12O3/c1-7(2)9-4-3-6(5-8)10-7/h5-6H,3-4H2,1-2H3
InChIKeyUBSXWCULCHRAMO-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds1

About 2,2-dimethyl-1,3-dioxane-4-carbaldehyde

2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 10953638) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID10953638
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)OCCC(C=O)O1
InChIInChI=1S/C7H12O3/c1-7(2)9-4-3-6(5-8)10-7/h5-6H,3-4H2,1-2H3
InChIKeyUBSXWCULCHRAMO-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
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

(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]methanol
CID 158794481
(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 59093862
3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 72833007
(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
tert-butyl 2-[3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate
CID 123559592
4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 130696615
CID 59376423
CID 59376423
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 174865524
2,2-dimethyl-1,3-dioxolane;formic acid
CID 142542540
(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
CID 11957882
1,8-dioxaspiro[4.5]decane-2-carbaldehyde
CID 130584482

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 10953638) is 2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-4-carbaldehyde is CC1(C)OCCC(C=O)O1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is UBSXWCULCHRAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)9-4-3-6(5-8)10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 10953638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).