1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate

C22H28O6 — CID 159029353

IUPAC1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate
SMILESC1COCCO1.CC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)C=O)cc1.O
InChIInChI=1S/C9H8O2.C9H10O.C4H8O2.H2O/c1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2-6-4-3-5-1;/h2-6H,1H3;3-6H,1-2H3;1-4H2;1H2
InChIKeyMIJVIVWHKGYUGE-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.78
Rot. Bonds3

About 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate

1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate (PubChem CID 159029353) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate.

Molecular Properties

Compound Name1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate
PubChem CID159029353
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate
SMILESC1COCCO1.CC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)C=O)cc1.O
InChIInChI=1S/C9H8O2.C9H10O.C4H8O2.H2O/c1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2-6-4-3-5-1;/h2-6H,1H3;3-6H,1-2H3;1-4H2;1H2
InChIKeyMIJVIVWHKGYUGE-UHFFFAOYSA-N
XLogP2.78
TPSA101.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
2-[4-(4-methylphenoxy)phenyl]-2-oxoacetaldehyde
CID 153186343
octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate
CID 173440515
ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone
CID 159850443
2-(6-methylnaphthalen-2-yl)-2-oxoacetaldehyde
CID 15032601
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
CID 133059277
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
CID 143457171

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate?
The IUPAC name of 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate (CID 159029353) is 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate.
What is the SMILES notation for 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate?
The canonical SMILES for 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate is C1COCCO1.CC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)C=O)cc1.O.
What is the InChIKey of 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate?
The InChIKey is MIJVIVWHKGYUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C9H10O.C4H8O2.H2O/c1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2-6-4-3-5-1;/h2-6H,1H3;3-6H,1-2H3;1-4H2;1H2.
What are the key properties of 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate?
1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate has a molecular weight of 388.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate is sourced from PubChem (CID 159029353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).