4-methyl-1-(3-methylphenoxy)hexan-3-one

C14H20O2 — CID 105119467

IUPAC4-methyl-1-(3-methylphenoxy)hexan-3-one
SMILESCCC(C)C(=O)CCOc1cccc(C)c1
InChIInChI=1S/C14H20O2/c1-4-12(3)14(15)8-9-16-13-7-5-6-11(2)10-13/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyRDQHQJOAFLSJRB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds6

About 4-methyl-1-(3-methylphenoxy)hexan-3-one

4-methyl-1-(3-methylphenoxy)hexan-3-one (PubChem CID 105119467) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-methyl-1-(3-methylphenoxy)hexan-3-one.

Molecular Properties

Compound Name4-methyl-1-(3-methylphenoxy)hexan-3-one
PubChem CID105119467
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-methyl-1-(3-methylphenoxy)hexan-3-one
SMILESCCC(C)C(=O)CCOc1cccc(C)c1
InChIInChI=1S/C14H20O2/c1-4-12(3)14(15)8-9-16-13-7-5-6-11(2)10-13/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyRDQHQJOAFLSJRB-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one
CID 114285005
5-methyl-1-(3-methylphenoxy)heptan-3-one
CID 105091716
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-(1-hydroxybutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 43390335
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
2-methyl-1-(3-propoxyphenyl)butan-1-one
CID 115788060

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylphenoxy)hexan-3-one?
The IUPAC name of 4-methyl-1-(3-methylphenoxy)hexan-3-one (CID 105119467) is 4-methyl-1-(3-methylphenoxy)hexan-3-one.
What is the SMILES notation for 4-methyl-1-(3-methylphenoxy)hexan-3-one?
The canonical SMILES for 4-methyl-1-(3-methylphenoxy)hexan-3-one is CCC(C)C(=O)CCOc1cccc(C)c1.
What is the InChIKey of 4-methyl-1-(3-methylphenoxy)hexan-3-one?
The InChIKey is RDQHQJOAFLSJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-12(3)14(15)8-9-16-13-7-5-6-11(2)10-13/h5-7,10,12H,4,8-9H2,1-3H3.
What are the key properties of 4-methyl-1-(3-methylphenoxy)hexan-3-one?
4-methyl-1-(3-methylphenoxy)hexan-3-one has a molecular weight of 220.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylphenoxy)hexan-3-one is sourced from PubChem (CID 105119467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).