3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one

C16H18O5 — CID 82064643

IUPAC3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one
SMILESCOc1ccc(OCCCOc2c(C)occc2=O)cc1
InChIInChI=1S/C16H18O5/c1-12-16(15(17)8-11-19-12)21-10-3-9-20-14-6-4-13(18-2)5-7-14/h4-8,11H,3,9-10H2,1-2H3
InChIKeyIKFYKRXYFDGCMM-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.80
Rot. Bonds7

About 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one

3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one (PubChem CID 82064643) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one
PubChem CID82064643
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one
SMILESCOc1ccc(OCCCOc2c(C)occc2=O)cc1
InChIInChI=1S/C16H18O5/c1-12-16(15(17)8-11-19-12)21-10-3-9-20-14-6-4-13(18-2)5-7-14/h4-8,11H,3,9-10H2,1-2H3
InChIKeyIKFYKRXYFDGCMM-UHFFFAOYSA-N
XLogP2.80
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one (CID 82064643) is 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one is COc1ccc(OCCCOc2c(C)occc2=O)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one?
The InChIKey is IKFYKRXYFDGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-12-16(15(17)8-11-19-12)21-10-3-9-20-14-6-4-13(18-2)5-7-14/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one?
3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one has a molecular weight of 290.32 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one is sourced from PubChem (CID 82064643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).