2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

C12H18O2 — CID 14434443

IUPAC2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1(C)C=C(O)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H18O2/c1-11(2,3)8-6-12(4,5)7-9(13)10(8)14/h6-7,13H,1-5H3
InChIKeyPAOZYHARMJADOX-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds

About 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 14434443) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID14434443
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1(C)C=C(O)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H18O2/c1-11(2,3)8-6-12(4,5)7-9(13)10(8)14/h6-7,13H,1-5H3
InChIKeyPAOZYHARMJADOX-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one (CID 14434443) is 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one is CC1(C)C=C(O)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is PAOZYHARMJADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2,3)8-6-12(4,5)7-9(13)10(8)14/h6-7,13H,1-5H3.
What are the key properties of 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one?
2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 194.27 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14434443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).