1-[3-(1,3-dioxan-2-yl)phenyl]ethanone

C12H14O3 — CID 59248607

IUPAC1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2OCCCO2)c1
InChIInChI=1S/C12H14O3/c1-9(13)10-4-2-5-11(8-10)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyAXJRCBJJAKKWQL-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.32
Rot. Bonds2

About 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone

1-[3-(1,3-dioxan-2-yl)phenyl]ethanone (PubChem CID 59248607) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
PubChem CID59248607
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2OCCCO2)c1
InChIInChI=1S/C12H14O3/c1-9(13)10-4-2-5-11(8-10)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyAXJRCBJJAKKWQL-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-dioxan-2-yl)aniline
CID 601607
2-(3-iodophenyl)-1,3-dioxane
CID 142902920
1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307
[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone
CID 24726696
[3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171948865
1-[3-(azetidine-1-carbonyl)phenyl]ethanone
CID 146014974
1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylurea
CID 13101482
1-[3-(thian-2-yl)phenyl]ethanone
CID 105476785
N-[5-(1,3-dioxan-2-yl)-2-methylphenyl]acetamide
CID 100818174
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
2-(3-ethylsulfanylphenyl)-1,3-dioxane
CID 176697610
2-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropanedioic acid
CID 164730129

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone (CID 59248607) is 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone is CC(=O)c1cccc(C2OCCCO2)c1.
What is the InChIKey of 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone?
The InChIKey is AXJRCBJJAKKWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)10-4-2-5-11(8-10)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7H2,1H3.
What are the key properties of 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone?
1-[3-(1,3-dioxan-2-yl)phenyl]ethanone has a molecular weight of 206.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxan-2-yl)phenyl]ethanone is sourced from PubChem (CID 59248607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).