1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one

C15H22O2 — CID 116746640

IUPAC1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C15H22O2/c1-6-15(4,17-5)14(16)10-13-8-11(2)7-12(3)9-13/h7-9H,6,10H2,1-5H3
InChIKeyDZWFAQQQWIGTRL-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.23
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one

1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one (PubChem CID 116746640) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one
PubChem CID116746640
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C15H22O2/c1-6-15(4,17-5)14(16)10-13-8-11(2)7-12(3)9-13/h7-9H,6,10H2,1-5H3
InChIKeyDZWFAQQQWIGTRL-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl alpha-oxobenzenebutanoate
CID 562087
Methyl 2-oxo-3-phenylpropanoate
CID 562359
Methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate
CID 594175
Ethyl 2-oxo-3-phenylpropanoate
CID 12292599
Benzenepropanoic acid, 3-methyl-, methyl ester
CID 10397351
2,3-Dimethoxy-5-methyl-6-phenylcyclohexa-2,5-diene-1,4-dione
CID 44392463
2-Oxopropyl phenylacetate
CID 245441
Methyl 3-fluoro-2-oxo-3-phenylpropanoate
CID 10584032
Ethyl 3-phenyl-3-fluoropyruvate
CID 11095876
Methyl 2-oxo-4-phenylbutanoate
CID 11805548
2-Propanone, 1-ethoxy-3-phenyl-
CID 316617
1-(3,5-Dimethylphenyl)propan-2-one
CID 12936636

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one (CID 116746640) is 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one is CCC(C)(OC)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one?
The InChIKey is DZWFAQQQWIGTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-6-15(4,17-5)14(16)10-13-8-11(2)7-12(3)9-13/h7-9H,6,10H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one?
1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one is sourced from PubChem (CID 116746640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).