4-(3,4-dihydroxyphenyl)pentan-2-one

C11H14O3 — CID 83907699

IUPAC4-(3,4-dihydroxyphenyl)pentan-2-one
SMILESCC(=O)CC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H14O3/c1-7(5-8(2)12)9-3-4-10(13)11(14)6-9/h3-4,6-7,13-14H,5H2,1-2H3
InChIKeyOCCBAEQWMGLVJE-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.18
Rot. Bonds3

About 4-(3,4-dihydroxyphenyl)pentan-2-one

4-(3,4-dihydroxyphenyl)pentan-2-one (PubChem CID 83907699) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)pentan-2-one.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)pentan-2-one
PubChem CID83907699
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-(3,4-dihydroxyphenyl)pentan-2-one
SMILESCC(=O)CC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H14O3/c1-7(5-8(2)12)9-3-4-10(13)11(14)6-9/h3-4,6-7,13-14H,5H2,1-2H3
InChIKeyOCCBAEQWMGLVJE-UHFFFAOYSA-N
XLogP2.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
CID 163585625
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
4-hexan-2-ylbenzene-1,2-diol
CID 14595150
6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
CID 15858385
(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
CID 16743815
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
3-(3,4-dihydroxyphenyl)-2-methylbut-1-en-1-one
CID 57163990
4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol
CID 87917729
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)pentan-2-one?
The IUPAC name of 4-(3,4-dihydroxyphenyl)pentan-2-one (CID 83907699) is 4-(3,4-dihydroxyphenyl)pentan-2-one.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)pentan-2-one?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)pentan-2-one is CC(=O)CC(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)pentan-2-one?
The InChIKey is OCCBAEQWMGLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(5-8(2)12)9-3-4-10(13)11(14)6-9/h3-4,6-7,13-14H,5H2,1-2H3.
What are the key properties of 4-(3,4-dihydroxyphenyl)pentan-2-one?
4-(3,4-dihydroxyphenyl)pentan-2-one has a molecular weight of 194.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)pentan-2-one is sourced from PubChem (CID 83907699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).