[5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone

C21H24O3 — CID 159170636

IUPAC[5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2(c3ccc(C)cc3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C21H24O3/c1-15-5-9-17(10-6-15)19(22)21(18-11-7-16(2)8-12-18)23-13-20(3,4)14-24-21/h5-12H,13-14H2,1-4H3
InChIKeyABUXEFIXRYGQRE-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.41
Rot. Bonds3

About [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone

[5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone (PubChem CID 159170636) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone
PubChem CID159170636
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2(c3ccc(C)cc3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C21H24O3/c1-15-5-9-17(10-6-15)19(22)21(18-11-7-16(2)8-12-18)23-13-20(3,4)14-24-21/h5-12H,13-14H2,1-4H3
InChIKeyABUXEFIXRYGQRE-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone (CID 159170636) is [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2(c3ccc(C)cc3)OCC(C)(C)CO2)cc1.
What is the InChIKey of [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone?
The InChIKey is ABUXEFIXRYGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-15-5-9-17(10-6-15)19(22)21(18-11-7-16(2)8-12-18)23-13-20(3,4)14-24-21/h5-12H,13-14H2,1-4H3.
What are the key properties of [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone?
[5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone has a molecular weight of 324.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 159170636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).