(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone

C13H16O3 — CID 116826450

IUPAC(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone
SMILESCOc1c(C)cc(C(=O)C2CO2)c(C)c1C
InChIInChI=1S/C13H16O3/c1-7-5-10(12(14)11-6-16-11)8(2)9(3)13(7)15-4/h5,11H,6H2,1-4H3
InChIKeyQIVUDUGJNJGTDG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.20
Rot. Bonds3

About (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone

(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone (PubChem CID 116826450) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone
PubChem CID116826450
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone
SMILESCOc1c(C)cc(C(=O)C2CO2)c(C)c1C
InChIInChI=1S/C13H16O3/c1-7-5-10(12(14)11-6-16-11)8(2)9(3)13(7)15-4/h5,11H,6H2,1-4H3
InChIKeyQIVUDUGJNJGTDG-UHFFFAOYSA-N
XLogP2.20
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2,3,5-trimethylbenzoyl chloride
CID 116924645
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
oxiran-2-yl-(2,4,5-trimethoxyphenyl)methanone
CID 116826500
2-methoxy-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82053775
2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82295022
[4-(4-methoxy-2,3,5-trimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801177
4-methoxy-N',2,3,5-tetramethylbenzohydrazide
CID 116846887
1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921529
(2,5-dimethoxyphenyl)-(oxiran-2-yl)methanone
CID 116826400
4-amino-1-(4-methoxy-2,3,5-trimethylphenyl)-2-methylbutan-1-one
CID 116916007
1-(4-methoxy-2,3,5-trimethylphenyl)-2-(propan-2-ylamino)ethanone
CID 96675991

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone?
The IUPAC name of (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone (CID 116826450) is (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone.
What is the SMILES notation for (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone?
The canonical SMILES for (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone is COc1c(C)cc(C(=O)C2CO2)c(C)c1C.
What is the InChIKey of (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone?
The InChIKey is QIVUDUGJNJGTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-5-10(12(14)11-6-16-11)8(2)9(3)13(7)15-4/h5,11H,6H2,1-4H3.
What are the key properties of (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone?
(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone has a molecular weight of 220.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone is sourced from PubChem (CID 116826450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).