3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one

C13H18O3 — CID 103455228

IUPAC3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1cccc(CC(=O)C(O)C(C)C)c1
InChIInChI=1S/C13H18O3/c1-9(2)13(15)12(14)8-10-5-4-6-11(7-10)16-3/h4-7,9,13,15H,8H2,1-3H3
InChIKeyRNCOLRPXVUYACV-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.82
Rot. Bonds5

About 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one

3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one (PubChem CID 103455228) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one
PubChem CID103455228
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1cccc(CC(=O)C(O)C(C)C)c1
InChIInChI=1S/C13H18O3/c1-9(2)13(15)12(14)8-10-5-4-6-11(7-10)16-3/h4-7,9,13,15H,8H2,1-3H3
InChIKeyRNCOLRPXVUYACV-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799670
1-(3-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455309
4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311417
N-(1-bromopropan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 114310600
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
N-(4-hydroxybutan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 81049875
N-(1-hydroxypropan-2-yl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 113337596
1-ethoxy-3-(3-methoxyphenyl)-1-phenylpropan-2-one
CID 116751593
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one?
The IUPAC name of 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one (CID 103455228) is 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one?
The canonical SMILES for 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one is COc1cccc(CC(=O)C(O)C(C)C)c1.
What is the InChIKey of 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one?
The InChIKey is RNCOLRPXVUYACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)13(15)12(14)8-10-5-4-6-11(7-10)16-3/h4-7,9,13,15H,8H2,1-3H3.
What are the key properties of 3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one?
3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.82, 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)-4-methylpentan-2-one is sourced from PubChem (CID 103455228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).