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

C8H8O2 — CID 123525175

IUPAC3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1c(O)ccccc1=O
InChIInChI=1S/C8H8O2/c1-6-7(9)4-2-3-5-8(6)10/h2-5,9H,1H3
InChIKeySHJRTHOUTYOXKU-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.06
Rot. Bonds

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

3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 123525175) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
PubChem CID123525175
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1c(O)ccccc1=O
InChIInChI=1S/C8H8O2/c1-6-7(9)4-2-3-5-8(6)10/h2-5,9H,1H3
InChIKeySHJRTHOUTYOXKU-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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Related Compounds

2-methylbenzene-1,3-diol
CID 139200813
2-hydroxycyclohepta-2,4,6-trien-1-one;nickel(2+)
CID 23036585
sodium 2-hydroxycyclohepta-2,4,6-trien-1-one
CID 23036587
calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 173366616
ethene;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 88801051
3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
CID 2755139
2-methylbenzene-1,3-diol;phenol
CID 161016987
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
2,3-dimethylphenol;bis(2-methylphenol)
CID 67655814
2-hydroxy-3-(4-methylphenyl)cyclohepta-2,4,6-trien-1-one
CID 146178966
2,3-dimethylphenol;sulfuric acid
CID 70184177
dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate
CID 173011128

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one (CID 123525175) is 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one is Cc1c(O)ccccc1=O.
What is the InChIKey of 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is SHJRTHOUTYOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-6-7(9)4-2-3-5-8(6)10/h2-5,9H,1H3.
What are the key properties of 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one?
3-hydroxy-2-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 3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 123525175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).