2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one

C10H12O2 — CID 4127804

IUPAC2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(C)c(O)c(=O)c(C)c1
InChIInChI=1S/C10H12O2/c1-6-4-7(2)9(11)10(12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChIKeyLJUSIYDCCGZREV-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.68
Rot. Bonds

About 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one

2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one (PubChem CID 4127804) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one
PubChem CID4127804
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(C)c(O)c(=O)c(C)c1
InChIInChI=1S/C10H12O2/c1-6-4-7(2)9(11)10(12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChIKeyLJUSIYDCCGZREV-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Hinokitiol
CID 3611
Gamma-Thujaplicin
CID 12649
Alpha-Thujaplicin
CID 80297
4-Methyltropolone
CID 11424
6-Tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 10464879
6-Butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 71476624
2-Hydroxy-4-(1-methylethenyl)-2,4,6-cycloheptatrien-1-one
CID 188981
2-Hydroxy-3-(Prop-1-En-2-Yl)cyclohepta-2,4,6-Trien-1-One
CID 2808275
a-Hydroxytropolone
CID 71507473
4-Acetyltropolone
CID 596299
Lanierone
CID 642486
5-Methyltropolone
CID 12357829

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one (CID 4127804) is 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one is Cc1cc(C)c(O)c(=O)c(C)c1.
What is the InChIKey of 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one?
The InChIKey is LJUSIYDCCGZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-4-7(2)9(11)10(12)8(3)5-6/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 4127804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).