1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone

C10H12O4 — CID 12958459

IUPAC1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone
SMILESCCc1cc(C(C)=O)c(O)c(O)c1O
InChIInChI=1S/C10H12O4/c1-3-6-4-7(5(2)11)9(13)10(14)8(6)12/h4,12-14H,3H2,1-2H3
InChIKeyIIFIQTGJDYLZPX-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.57
Rot. Bonds2

About 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone

1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone (PubChem CID 12958459) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone
PubChem CID12958459
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone
SMILESCCc1cc(C(C)=O)c(O)c(O)c1O
InChIInChI=1S/C10H12O4/c1-3-6-4-7(5(2)11)9(13)10(14)8(6)12/h4,12-14H,3H2,1-2H3
InChIKeyIIFIQTGJDYLZPX-UHFFFAOYSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone?
The IUPAC name of 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone (CID 12958459) is 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone.
What is the SMILES notation for 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone?
The canonical SMILES for 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone is CCc1cc(C(C)=O)c(O)c(O)c1O.
What is the InChIKey of 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone?
The InChIKey is IIFIQTGJDYLZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-6-4-7(5(2)11)9(13)10(14)8(6)12/h4,12-14H,3H2,1-2H3.
What are the key properties of 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone?
1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone has a molecular weight of 196.20 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone is sourced from PubChem (CID 12958459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).