1-(2,4,5-trihydroxyphenyl)butan-1-one

C10H12O4 — CID 15008

IUPAC1-(2,4,5-trihydroxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
InChIKeySRUQARLMFOLRDN-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.79
Rot. Bonds3

About 1-(2,4,5-trihydroxyphenyl)butan-1-one

1-(2,4,5-trihydroxyphenyl)butan-1-one (PubChem CID 15008) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(2,4,5-trihydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,4,5-trihydroxyphenyl)butan-1-one
PubChem CID15008
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(2,4,5-trihydroxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
InChIKeySRUQARLMFOLRDN-UHFFFAOYSA-N
XLogP1.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Gallic Acid
CID 370
Baicalein
CID 5281605
Butein
CID 5281222
Purpurin anthraquinone
CID 6683
Isoliquiritigenin
CID 638278
Methyl Gallate
CID 7428
2',4,4',6'-Tetrahydroxychalcone
CID 5280960
2',4',6'-Trihydroxyacetophenone
CID 68073
2',4'-Dihydroxyacetophenone
CID 6990
Flopropione
CID 3362
2,3,4-Trihydroxybenzaldehyde
CID 75064
Purpurogallin
CID 135403797

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trihydroxyphenyl)butan-1-one?
The IUPAC name of 1-(2,4,5-trihydroxyphenyl)butan-1-one (CID 15008) is 1-(2,4,5-trihydroxyphenyl)butan-1-one.
What is the SMILES notation for 1-(2,4,5-trihydroxyphenyl)butan-1-one?
The canonical SMILES for 1-(2,4,5-trihydroxyphenyl)butan-1-one is CCCC(=O)c1cc(O)c(O)cc1O.
What is the InChIKey of 1-(2,4,5-trihydroxyphenyl)butan-1-one?
The InChIKey is SRUQARLMFOLRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3.
What are the key properties of 1-(2,4,5-trihydroxyphenyl)butan-1-one?
1-(2,4,5-trihydroxyphenyl)butan-1-one has a molecular weight of 196.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trihydroxyphenyl)butan-1-one is sourced from PubChem (CID 15008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).