1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one

C17H26O2 — CID 116710029

IUPAC1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
SMILESCCOC(C(=O)Cc1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-7-19-16(17(4,5)6)15(18)11-14-9-12(2)8-13(3)10-14/h8-10,16H,7,11H2,1-6H3
InChIKeyOVUMCTKUNDDCJA-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.87
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one

1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one (PubChem CID 116710029) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
PubChem CID116710029
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
SMILESCCOC(C(=O)Cc1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-7-19-16(17(4,5)6)15(18)11-14-9-12(2)8-13(3)10-14/h8-10,16H,7,11H2,1-6H3
InChIKeyOVUMCTKUNDDCJA-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-oxo-3-phenylpropanoate
CID 12292599
2-Propanone, 1-ethoxy-3-phenyl-
CID 316617
1-Methoxy-3-phenylpropan-2-one
CID 11744971
3-Oxo-4-phenylbutan-2-yl acetate
CID 13574142
Ethyl 5,5-dimethyl-6-oxo-7-phenylheptanoate
CID 101191404
1-Methoxy-4-phenylbutan-2-one
CID 3453524
1-[(2S,3R)-3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 11424056
Ethyl 2-oxo-5-phenylpentanoate
CID 11543093
1-Phenyl-2-propan-2-yloxypropan-1-one
CID 12610872
3-Hydroxy-1-phenylhexan-2-one
CID 13600676
4-Methoxy-6-phenylhexan-2-one
CID 20598555
1-(Oxolan-2-yl)-3-phenylpropan-1-one
CID 20976605

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one (CID 116710029) is 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one is CCOC(C(=O)Cc1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
The InChIKey is OVUMCTKUNDDCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-19-16(17(4,5)6)15(18)11-14-9-12(2)8-13(3)10-14/h8-10,16H,7,11H2,1-6H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one?
1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one has a molecular weight of 262.39 g/mol, XLogP of 3.87, 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-ethoxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 116710029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).