5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C10H10O4 — CID 71507473

IUPAC5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C10H10O4/c1-5-3-8(12)10(14)9(13)4-7(5)6(2)11/h3-4H,1-2H3,(H2,12,13,14)
InChIKeyWUKICEGDDGKSCJ-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.97
Rot. Bonds1

About 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 71507473) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID71507473
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C10H10O4/c1-5-3-8(12)10(14)9(13)4-7(5)6(2)11/h3-4H,1-2H3,(H2,12,13,14)
InChIKeyWUKICEGDDGKSCJ-UHFFFAOYSA-N
XLogP0.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 71507473) is 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is CC(=O)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is WUKICEGDDGKSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-5-3-8(12)10(14)9(13)4-7(5)6(2)11/h3-4H,1-2H3,(H2,12,13,14).
What are the key properties of 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 194.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71507473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).