1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one

C19H22O2 — CID 105123526

IUPAC1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)Cc2c(C)cccc2C)c1
InChIInChI=1S/C19H22O2/c1-14-6-4-9-18(12-14)21-11-10-17(20)13-19-15(2)7-5-8-16(19)3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyWPDXZPVONPBHNQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.19
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one

1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one (PubChem CID 105123526) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
PubChem CID105123526
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)Cc2c(C)cccc2C)c1
InChIInChI=1S/C19H22O2/c1-14-6-4-9-18(12-14)21-11-10-17(20)13-19-15(2)7-5-8-16(19)3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyWPDXZPVONPBHNQ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613
1-(4-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105078427
1-(3-methylphenoxy)hex-5-yn-3-one
CID 105076394
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one
CID 105128757
1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105090148
5-methyl-1-(3-methylphenoxy)heptan-3-one
CID 105091716
4-(3-methylphenoxy)butanoyl bromide
CID 21330549

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one (CID 105123526) is 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one is Cc1cccc(OCCC(=O)Cc2c(C)cccc2C)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one?
The InChIKey is WPDXZPVONPBHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-14-6-4-9-18(12-14)21-11-10-17(20)13-19-15(2)7-5-8-16(19)3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one?
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one has a molecular weight of 282.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one is sourced from PubChem (CID 105123526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).