3-(4-methoxyphenyl)-6-methyloxan-2-one

C13H16O3 — CID 70805918

IUPAC3-(4-methoxyphenyl)-6-methyloxan-2-one
SMILESCOc1ccc(C2CCC(C)OC2=O)cc1
InChIInChI=1S/C13H16O3/c1-9-3-8-12(13(14)16-9)10-4-6-11(15-2)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyOSCMDJXPAOZDHG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.50
Rot. Bonds2

About 3-(4-methoxyphenyl)-6-methyloxan-2-one

3-(4-methoxyphenyl)-6-methyloxan-2-one (PubChem CID 70805918) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-methyloxan-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-methyloxan-2-one
PubChem CID70805918
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(4-methoxyphenyl)-6-methyloxan-2-one
SMILESCOc1ccc(C2CCC(C)OC2=O)cc1
InChIInChI=1S/C13H16O3/c1-9-3-8-12(13(14)16-9)10-4-6-11(15-2)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKeyOSCMDJXPAOZDHG-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-methyloxan-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-methyloxan-2-one (CID 70805918) is 3-(4-methoxyphenyl)-6-methyloxan-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-methyloxan-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-methyloxan-2-one is COc1ccc(C2CCC(C)OC2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-methyloxan-2-one?
The InChIKey is OSCMDJXPAOZDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-3-8-12(13(14)16-9)10-4-6-11(15-2)7-5-10/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-6-methyloxan-2-one?
3-(4-methoxyphenyl)-6-methyloxan-2-one has a molecular weight of 220.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-methyloxan-2-one is sourced from PubChem (CID 70805918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).