2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde

C7H10O4 — CID 174712999

IUPAC2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
SMILESCC1COCC(C(=O)C=O)O1
InChIInChI=1S/C7H10O4/c1-5-3-10-4-7(11-5)6(9)2-8/h2,5,7H,3-4H2,1H3
InChIKeySUCFVMVPIUADJJ-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.44
Rot. Bonds2

About 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde

2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde (PubChem CID 174712999) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
PubChem CID174712999
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
SMILESCC1COCC(C(=O)C=O)O1
InChIInChI=1S/C7H10O4/c1-5-3-10-4-7(11-5)6(9)2-8/h2,5,7H,3-4H2,1H3
InChIKeySUCFVMVPIUADJJ-UHFFFAOYSA-N
XLogP-0.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-Dioxan-2-yl)ethan-1-one
CID 54345126
Bikethoxal
CID 134685
(2S,5R,6R)-5,6-dimethyl-[1,4]dioxane-2-carbaldehyde
CID 139258184
2-(1,4-Dioxan-2-yl)-2-oxoacetaldehyde
CID 12712244
1,4-Dioxane-2,6-dicarbaldehyde
CID 88175330
1-[(2R)-1,4-dioxan-2-yl]ethanone
CID 96053380
(2S,5S)-5-methyl-1,4-dioxane-2-carbaldehyde
CID 123278427
1-[(2R,5S)-5-acetyl-1,4-dioxan-2-yl]ethanone
CID 132182191
1,4-Dioxane-2-carbaldehyde;methoxy thiohypoiodite
CID 143754253
1,4-Dioxane-2,3-dicarbaldehyde
CID 150021643
5,6-Dimethyl-1,4-dioxane-2-carbaldehyde
CID 151889346
3-Ethyl-1,4-dioxane-2-carbaldehyde
CID 152632577

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde (CID 174712999) is 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde is CC1COCC(C(=O)C=O)O1.
What is the InChIKey of 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
The InChIKey is SUCFVMVPIUADJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5-3-10-4-7(11-5)6(9)2-8/h2,5,7H,3-4H2,1H3.
What are the key properties of 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde has a molecular weight of 158.15 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174712999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).