2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C8H8O2 — CID 11424

IUPAC2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(O)c(=O)c1
InChIInChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)
InChIKeyOTXSBWFUHZIFLR-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.06
Rot. Bonds

About 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one

2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 11424) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID11424
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(O)c(=O)c1
InChIInChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)
InChIKeyOTXSBWFUHZIFLR-UHFFFAOYSA-N
XLogP1.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 11424) is 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one is Cc1cccc(O)c(=O)c1.
What is the InChIKey of 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is OTXSBWFUHZIFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10).
What are the key properties of 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 136.15 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 11424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).