2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one

C9H12O2 — CID 642486

IUPAC2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(C)C=C(O)C1=O
InChIInChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3
InChIKeyGKOBUKITZSFCJC-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.98
Rot. Bonds

About 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one

2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 642486) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one
PubChem CID642486
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(C)C=C(O)C1=O
InChIInChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3
InChIKeyGKOBUKITZSFCJC-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one (CID 642486) is 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one is CC1=CC(C)(C)C=C(O)C1=O.
What is the InChIKey of 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is GKOBUKITZSFCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3.
What are the key properties of 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one?
2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,4,6-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 642486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).