1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one

C15H22O2 — CID 103458340

IUPAC1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one
SMILESCCC(CC)C(O)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O2/c1-5-12(6-2)14(16)15(17)13-8-10(3)7-11(4)9-13/h7-9,12,14,16H,5-6H2,1-4H3
InChIKeyYBFYHYSMNGEUSQ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one

1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one (PubChem CID 103458340) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one
PubChem CID103458340
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one
SMILESCCC(CC)C(O)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O2/c1-5-12(6-2)14(16)15(17)13-8-10(3)7-11(4)9-13/h7-9,12,14,16H,5-6H2,1-4H3
InChIKeyYBFYHYSMNGEUSQ-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 103458369
3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
CID 103458462
3-ethyl-2-hydroxy-1-(2-methylquinolin-6-yl)pentan-1-one
CID 103458406
1-(3,5-dimethylphenyl)-2,2-difluoroethanone
CID 91636254
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458391
bis(3,5-dimethylphenyl)methanone
CID 15640171
1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
CID 173266460
3-(aminomethyl)-1-(3,5-dimethylphenyl)pentan-1-one
CID 116596132
1-(3,5-dimethylphenyl)-2-methylpentan-3-ol
CID 63562396
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
CID 134930916

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one (CID 103458340) is 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one is CCC(CC)C(O)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one?
The InChIKey is YBFYHYSMNGEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-12(6-2)14(16)15(17)13-8-10(3)7-11(4)9-13/h7-9,12,14,16H,5-6H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one?
1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-ethyl-2-hydroxypentan-1-one is sourced from PubChem (CID 103458340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).