1,3-dioxan-5-yl-(4-methylphenyl)methanone

C12H14O3 — CID 5251760

IUPAC1,3-dioxan-5-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2COCOC2)cc1
InChIInChI=1S/C12H14O3/c1-9-2-4-10(5-3-9)12(13)11-6-14-8-15-7-11/h2-5,11H,6-8H2,1H3
InChIKeyZOGWXPFBBVNRNS-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.80
Rot. Bonds2

About 1,3-dioxan-5-yl-(4-methylphenyl)methanone

1,3-dioxan-5-yl-(4-methylphenyl)methanone (PubChem CID 5251760) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1,3-dioxan-5-yl-(4-methylphenyl)methanone.

Molecular Properties

Compound Name1,3-dioxan-5-yl-(4-methylphenyl)methanone
PubChem CID5251760
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1,3-dioxan-5-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2COCOC2)cc1
InChIInChI=1S/C12H14O3/c1-9-2-4-10(5-3-9)12(13)11-6-14-8-15-7-11/h2-5,11H,6-8H2,1H3
InChIKeyZOGWXPFBBVNRNS-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl-(4-methylphenyl)methanone?
The IUPAC name of 1,3-dioxan-5-yl-(4-methylphenyl)methanone (CID 5251760) is 1,3-dioxan-5-yl-(4-methylphenyl)methanone.
What is the SMILES notation for 1,3-dioxan-5-yl-(4-methylphenyl)methanone?
The canonical SMILES for 1,3-dioxan-5-yl-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2COCOC2)cc1.
What is the InChIKey of 1,3-dioxan-5-yl-(4-methylphenyl)methanone?
The InChIKey is ZOGWXPFBBVNRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-2-4-10(5-3-9)12(13)11-6-14-8-15-7-11/h2-5,11H,6-8H2,1H3.
What are the key properties of 1,3-dioxan-5-yl-(4-methylphenyl)methanone?
1,3-dioxan-5-yl-(4-methylphenyl)methanone has a molecular weight of 206.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl-(4-methylphenyl)methanone is sourced from PubChem (CID 5251760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).