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

C8H8O3 — CID 2755148

IUPAC2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(O)c(O)c(=O)c1
InChIInChI=1S/C8H8O3/c1-5-2-3-6(9)8(11)7(10)4-5/h2-4H,1H3,(H2,9,10,11)
InChIKeyLTYPWDAORXWBGR-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.77
Rot. Bonds

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

2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 2755148) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID2755148
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(O)c(O)c(=O)c1
InChIInChI=1S/C8H8O3/c1-5-2-3-6(9)8(11)7(10)4-5/h2-4H,1H3,(H2,9,10,11)
InChIKeyLTYPWDAORXWBGR-UHFFFAOYSA-N
XLogP0.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 2755148) is 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is Cc1ccc(O)c(O)c(=O)c1.
What is the InChIKey of 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is LTYPWDAORXWBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-5-2-3-6(9)8(11)7(10)4-5/h2-4H,1H3,(H2,9,10,11).
What are the key properties of 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 152.15 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 2755148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).