2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one

C11H16O2 — CID 132992249

IUPAC2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(O)C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C11H16O2/c1-10(2,3)8-7-11(4,13)6-5-9(8)12/h5-7,13H,1-4H3
InChIKeyUNPPWRPYSHKAMX-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds

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

2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 132992249) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID132992249
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(O)C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C11H16O2/c1-10(2,3)8-7-11(4,13)6-5-9(8)12/h5-7,13H,1-4H3
InChIKeyUNPPWRPYSHKAMX-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one (CID 132992249) is 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one is CC1(O)C=CC(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is UNPPWRPYSHKAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-10(2,3)8-7-11(4,13)6-5-9(8)12/h5-7,13H,1-4H3.
What are the key properties of 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132992249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).