5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde

C8H12O3 — CID 174828016

IUPAC5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde
SMILESC=C1OC(C=O)OCC1(C)C
InChIInChI=1S/C8H12O3/c1-6-8(2,3)5-10-7(4-9)11-6/h4,7H,1,5H2,2-3H3
InChIKeyFCQIZSMIMVPQMV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.10
Rot. Bonds1

About 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde

5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde (PubChem CID 174828016) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde
PubChem CID174828016
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde
SMILESC=C1OC(C=O)OCC1(C)C
InChIInChI=1S/C8H12O3/c1-6-8(2,3)5-10-7(4-9)11-6/h4,7H,1,5H2,2-3H3
InChIKeyFCQIZSMIMVPQMV-UHFFFAOYSA-N
XLogP1.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.10
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

4,4-dimethyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174507090
4,4-diethyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174557569
5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde
CID 14401442
4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
CID 23218533
5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde
CID 174828336
(3R)-3-hydroxy-4,4-dimethyloxolane-2-carbaldehyde
CID 174638920
3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70633346
(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde
CID 11031054
(2R)-4,4-dimethyloxolane-2-carbaldehyde
CID 129451617
(2S)-2,3,3,4,4-pentamethyl-5-methylideneoxolane
CID 134597179
3-methyloxetane-3-carbaldehyde
CID 18962468
1,3,5-trioxane-2,4,6-tricarbaldehyde
CID 54209022

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde?
The IUPAC name of 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde (CID 174828016) is 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde.
What is the SMILES notation for 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde?
The canonical SMILES for 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde is C=C1OC(C=O)OCC1(C)C.
What is the InChIKey of 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde?
The InChIKey is FCQIZSMIMVPQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6-8(2,3)5-10-7(4-9)11-6/h4,7H,1,5H2,2-3H3.
What are the key properties of 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde?
5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde has a molecular weight of 156.18 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde is sourced from PubChem (CID 174828016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).