1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone

C14H18O3 — CID 13103206

IUPAC1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone
SMILESCC(=O)C1(C)COC(c2ccc(C)cc2)OC1
InChIInChI=1S/C14H18O3/c1-10-4-6-12(7-5-10)13-16-8-14(3,9-17-13)11(2)15/h4-7,13H,8-9H2,1-3H3
InChIKeyWFOONLYADDEHOQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.64
Rot. Bonds2

About 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone

1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone (PubChem CID 13103206) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone
PubChem CID13103206
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone
SMILESCC(=O)C1(C)COC(c2ccc(C)cc2)OC1
InChIInChI=1S/C14H18O3/c1-10-4-6-12(7-5-10)13-16-8-14(3,9-17-13)11(2)15/h4-7,13H,8-9H2,1-3H3
InChIKeyWFOONLYADDEHOQ-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
CID 139546677
8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
CID 1216099
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate
CID 23683539
4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde
CID 14827744
2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde
CID 160863528
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
CID 23884
4-[3-(4-hydroxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]phenol
CID 10688797
N-(4-methoxyphenyl)-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide
CID 100778993
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)ethanone
CID 90221549
N,N-dimethyl-4-(5-methyl-5-nitro-1,3-dioxan-2-yl)aniline
CID 591062

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone?
The IUPAC name of 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone (CID 13103206) is 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone?
The canonical SMILES for 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone is CC(=O)C1(C)COC(c2ccc(C)cc2)OC1.
What is the InChIKey of 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone?
The InChIKey is WFOONLYADDEHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-4-6-12(7-5-10)13-16-8-14(3,9-17-13)11(2)15/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone?
1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone has a molecular weight of 234.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone is sourced from PubChem (CID 13103206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).