1-(3,4-dihydroxyphenyl)pentan-3-one

C11H14O3 — CID 145234678

IUPAC1-(3,4-dihydroxyphenyl)pentan-3-one
SMILESCCC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O3/c1-2-9(12)5-3-8-4-6-10(13)11(14)7-8/h4,6-7,13-14H,2-3,5H2,1H3
InChIKeyUDDJHNSPTJHUSO-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.01
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)pentan-3-one

1-(3,4-dihydroxyphenyl)pentan-3-one (PubChem CID 145234678) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)pentan-3-one
PubChem CID145234678
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-(3,4-dihydroxyphenyl)pentan-3-one
SMILESCCC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O3/c1-2-9(12)5-3-8-4-6-10(13)11(14)7-8/h4,6-7,13-14H,2-3,5H2,1H3
InChIKeyUDDJHNSPTJHUSO-UHFFFAOYSA-N
XLogP2.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.01
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

1-(3-chloro-4-hydroxyphenyl)pentan-3-one
CID 154645816
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)pentan-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)pentan-3-one (CID 145234678) is 1-(3,4-dihydroxyphenyl)pentan-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)pentan-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)pentan-3-one is CCC(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)pentan-3-one?
The InChIKey is UDDJHNSPTJHUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-9(12)5-3-8-4-6-10(13)11(14)7-8/h4,6-7,13-14H,2-3,5H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)pentan-3-one?
1-(3,4-dihydroxyphenyl)pentan-3-one has a molecular weight of 194.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)pentan-3-one is sourced from PubChem (CID 145234678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).