1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone

C16H22O3 — CID 62382456

IUPAC1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone
SMILESCc1ccc(C)c(C(=O)COCC2CCOCC2)c1
InChIInChI=1S/C16H22O3/c1-12-3-4-13(2)15(9-12)16(17)11-19-10-14-5-7-18-8-6-14/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyWRJJBGWCKLHFIB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.93
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone

1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone (PubChem CID 62382456) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone
PubChem CID62382456
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone
SMILESCc1ccc(C)c(C(=O)COCC2CCOCC2)c1
InChIInChI=1S/C16H22O3/c1-12-3-4-13(2)15(9-12)16(17)11-19-10-14-5-7-18-8-6-14/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyWRJJBGWCKLHFIB-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-2-(oxan-4-ylmethoxy)ethanone
CID 62381911
2-(cyclopropylmethoxy)-1-(2-methylphenyl)ethanone
CID 43799214
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
1-(2,5-dimethylphenyl)-2-(oxetan-3-yloxy)ethanone
CID 102607005
1-(3-methylphenyl)-2-(oxolan-3-ylmethoxy)ethanone
CID 54977204
2-(oxan-4-ylmethoxy)-N-(3,4,5-trimethylphenyl)acetamide
CID 166373779
1-(2,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63972910
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588
1-(2-methoxy-4-methylphenyl)-2-(oxan-4-yl)ethanone
CID 106790346
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
N'-methyl-2-(oxan-4-ylmethoxy)acetohydrazide
CID 116846813
2-(2-cyclopropylethoxy)-1-(2,4-dimethylphenyl)ethanone
CID 106203148

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone (CID 62382456) is 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone is Cc1ccc(C)c(C(=O)COCC2CCOCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone?
The InChIKey is WRJJBGWCKLHFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12-3-4-13(2)15(9-12)16(17)11-19-10-14-5-7-18-8-6-14/h3-4,9,14H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone?
1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone has a molecular weight of 262.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone is sourced from PubChem (CID 62382456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).