1-(2,3-dihydroxyphenyl)butan-1-one

C10H12O3 — CID 23094385

IUPAC1-(2,3-dihydroxyphenyl)butan-1-one
SMILESCCCC(=O)c1cccc(O)c1O
InChIInChI=1S/C10H12O3/c1-2-4-8(11)7-5-3-6-9(12)10(7)13/h3,5-6,12-13H,2,4H2,1H3
InChIKeyPBJOJUHIGRHRCQ-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.08
Rot. Bonds3

About 1-(2,3-dihydroxyphenyl)butan-1-one

1-(2,3-dihydroxyphenyl)butan-1-one (PubChem CID 23094385) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(2,3-dihydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroxyphenyl)butan-1-one
PubChem CID23094385
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(2,3-dihydroxyphenyl)butan-1-one
SMILESCCCC(=O)c1cccc(O)c1O
InChIInChI=1S/C10H12O3/c1-2-4-8(11)7-5-3-6-9(12)10(7)13/h3,5-6,12-13H,2,4H2,1H3
InChIKeyPBJOJUHIGRHRCQ-UHFFFAOYSA-N
XLogP2.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.08
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-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one
CID 158773669
2-amino-1-(2,3-dihydroxyphenyl)ethanone
CID 89392484
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
CID 121220947
1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
CID 174801179
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
3-decanoyl-2-hydroxybenzoic acid
CID 54281458
N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
1-(2,4-dihydroxy-3-methylphenyl)pentan-1-one
CID 131700078

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxyphenyl)butan-1-one?
The IUPAC name of 1-(2,3-dihydroxyphenyl)butan-1-one (CID 23094385) is 1-(2,3-dihydroxyphenyl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydroxyphenyl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydroxyphenyl)butan-1-one is CCCC(=O)c1cccc(O)c1O.
What is the InChIKey of 1-(2,3-dihydroxyphenyl)butan-1-one?
The InChIKey is PBJOJUHIGRHRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-4-8(11)7-5-3-6-9(12)10(7)13/h3,5-6,12-13H,2,4H2,1H3.
What are the key properties of 1-(2,3-dihydroxyphenyl)butan-1-one?
1-(2,3-dihydroxyphenyl)butan-1-one has a molecular weight of 180.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxyphenyl)butan-1-one is sourced from PubChem (CID 23094385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).