1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one

C16H22O3 — CID 114965567

IUPAC1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCOc1ccc(C(=O)CCC2CCCCO2)c(C)c1
InChIInChI=1S/C16H22O3/c1-12-11-14(18-2)6-8-15(12)16(17)9-7-13-5-3-4-10-19-13/h6,8,11,13H,3-5,7,9-10H2,1-2H3
InChIKeyOPTOKLKLMUFYTK-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one

1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one (PubChem CID 114965567) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
PubChem CID114965567
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCOc1ccc(C(=O)CCC2CCCCO2)c(C)c1
InChIInChI=1S/C16H22O3/c1-12-11-14(18-2)6-8-15(12)16(17)9-7-13-5-3-4-10-19-13/h6,8,11,13H,3-5,7,9-10H2,1-2H3
InChIKeyOPTOKLKLMUFYTK-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154683
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(4-ethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63952921
1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 81473361
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
CID 65167309
1-(6-methyl-3-pyridinyl)-3-(oxan-2-yl)propan-1-one
CID 114971598
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
3-(oxan-2-yl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 63953733
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one (CID 114965567) is 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one is COc1ccc(C(=O)CCC2CCCCO2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one?
The InChIKey is OPTOKLKLMUFYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12-11-14(18-2)6-8-15(12)16(17)9-7-13-5-3-4-10-19-13/h6,8,11,13H,3-5,7,9-10H2,1-2H3.
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one?
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 114965567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).