1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone

C16H14O6 — CID 10063465

IUPAC1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(-c2c(O)ccc(O)c2C(C)=O)c1O
InChIInChI=1S/C16H14O6/c1-7(17)9-3-4-12(21)15(16(9)22)14-11(20)6-5-10(19)13(14)8(2)18/h3-6,19-22H,1-2H3
InChIKeyDYQDHRLBSZIKEM-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.58
Rot. Bonds3

About 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone

1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone (PubChem CID 10063465) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone
PubChem CID10063465
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(-c2c(O)ccc(O)c2C(C)=O)c1O
InChIInChI=1S/C16H14O6/c1-7(17)9-3-4-12(21)15(16(9)22)14-11(20)6-5-10(19)13(14)8(2)18/h3-6,19-22H,1-2H3
InChIKeyDYQDHRLBSZIKEM-UHFFFAOYSA-N
XLogP2.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone?
The IUPAC name of 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone (CID 10063465) is 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone is CC(=O)c1ccc(O)c(-c2c(O)ccc(O)c2C(C)=O)c1O.
What is the InChIKey of 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone?
The InChIKey is DYQDHRLBSZIKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-7(17)9-3-4-12(21)15(16(9)22)14-11(20)6-5-10(19)13(14)8(2)18/h3-6,19-22H,1-2H3.
What are the key properties of 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone?
1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone has a molecular weight of 302.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone is sourced from PubChem (CID 10063465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).