3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one

C13H18O3 — CID 103446663

IUPAC3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C13H18O3/c1-4-13(2,15)12(14)9-10-6-5-7-11(8-10)16-3/h5-8,15H,4,9H2,1-3H3
InChIKeyJNPMESYFJZTKQR-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds5

About 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one

3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one (PubChem CID 103446663) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one
PubChem CID103446663
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C13H18O3/c1-4-13(2,15)12(14)9-10-6-5-7-11(8-10)16-3/h5-8,15H,4,9H2,1-3H3
InChIKeyJNPMESYFJZTKQR-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
(3-methoxyphenyl)methyl 2-amino-2-methylbutanoate
CID 79798508
N-(2-amino-2-ethylbutyl)-2-(3-methoxyphenyl)acetamide;hydrochloride
CID 119639628
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311417
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-(3-methoxyphenyl)-3-methylpentane-2,3-diol
CID 103448604
N-(2-cyanopropan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 54904477
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
2-[[2-(3-methoxyphenyl)acetyl]amino]-2-phenylbutanoic acid
CID 119201964
2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184938
2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one?
The IUPAC name of 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one (CID 103446663) is 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one.
What is the SMILES notation for 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one?
The canonical SMILES for 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one is CCC(C)(O)C(=O)Cc1cccc(OC)c1.
What is the InChIKey of 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one?
The InChIKey is JNPMESYFJZTKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-13(2,15)12(14)9-10-6-5-7-11(8-10)16-3/h5-8,15H,4,9H2,1-3H3.
What are the key properties of 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one?
3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one is sourced from PubChem (CID 103446663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).