5-methyl-1-(3-methylphenoxy)heptan-3-one

C15H22O2 — CID 105091716

IUPAC5-methyl-1-(3-methylphenoxy)heptan-3-one
SMILESCCC(C)CC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C15H22O2/c1-4-12(2)10-14(16)8-9-17-15-7-5-6-13(3)11-15/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyMCVPEJWEXYBNRK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.77
Rot. Bonds7

About 5-methyl-1-(3-methylphenoxy)heptan-3-one

5-methyl-1-(3-methylphenoxy)heptan-3-one (PubChem CID 105091716) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-methyl-1-(3-methylphenoxy)heptan-3-one.

Molecular Properties

Compound Name5-methyl-1-(3-methylphenoxy)heptan-3-one
PubChem CID105091716
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5-methyl-1-(3-methylphenoxy)heptan-3-one
SMILESCCC(C)CC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C15H22O2/c1-4-12(2)10-14(16)8-9-17-15-7-5-6-13(3)11-15/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyMCVPEJWEXYBNRK-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(3-methylphenoxy)hexan-3-one
CID 105119467
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891
1-(3-methylphenoxy)hex-5-yn-3-one
CID 105076394
5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105123526
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one
CID 114285005
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylphenoxy)heptan-3-one?
The IUPAC name of 5-methyl-1-(3-methylphenoxy)heptan-3-one (CID 105091716) is 5-methyl-1-(3-methylphenoxy)heptan-3-one.
What is the SMILES notation for 5-methyl-1-(3-methylphenoxy)heptan-3-one?
The canonical SMILES for 5-methyl-1-(3-methylphenoxy)heptan-3-one is CCC(C)CC(=O)CCOc1cccc(C)c1.
What is the InChIKey of 5-methyl-1-(3-methylphenoxy)heptan-3-one?
The InChIKey is MCVPEJWEXYBNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-12(2)10-14(16)8-9-17-15-7-5-6-13(3)11-15/h5-7,11-12H,4,8-10H2,1-3H3.
What are the key properties of 5-methyl-1-(3-methylphenoxy)heptan-3-one?
5-methyl-1-(3-methylphenoxy)heptan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylphenoxy)heptan-3-one is sourced from PubChem (CID 105091716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).