1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one

C13H18O3 — CID 22953564

IUPAC1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc(CC(=O)C(C)C)cc1OC
InChIInChI=1S/C13H18O3/c1-9(2)11(14)7-10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9H,7H2,1-4H3
InChIKeyHLRDOFQWTWRCBL-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.47
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one

1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one (PubChem CID 22953564) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
PubChem CID22953564
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc(CC(=O)C(C)C)cc1OC
InChIInChI=1S/C13H18O3/c1-9(2)11(14)7-10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9H,7H2,1-4H3
InChIKeyHLRDOFQWTWRCBL-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
3-(3,4-dimethoxyphenyl)-1-methoxy-1-piperidin-1-ylpropan-2-one
CID 150919430
2-(3,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65036986
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one (CID 22953564) is 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one is COc1ccc(CC(=O)C(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one?
The InChIKey is HLRDOFQWTWRCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)11(14)7-10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one?
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 22953564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).