2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one

C14H22O2 — CID 132992250

IUPAC2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(C)(C)C)C=CC1=O
InChIInChI=1S/C14H22O2/c1-12(2,3)10-9-14(16,13(4,5)6)8-7-11(10)15/h7-9,16H,1-6H3
InChIKeyKLJUWZFXUSOSEH-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.88
Rot. Bonds

About 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one

2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 132992250) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID132992250
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(C)(C)C)C=CC1=O
InChIInChI=1S/C14H22O2/c1-12(2,3)10-9-14(16,13(4,5)6)8-7-11(10)15/h7-9,16H,1-6H3
InChIKeyKLJUWZFXUSOSEH-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Di(tert-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
CID 146102
Dehydrovomifoliol
CID 688492
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
(6R)-dehydrovomifoliol
CID 688494
(5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one
CID 14610402
4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one
CID 440265
4-Hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
CID 130032021
(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
CID 163015498
2,5-Cyclohexadien-1-one, 2,4,6-tris(1,1-dimethylethyl)-4-hydroxy-
CID 10880438
(4S)-4-hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
CID 439748
2-Tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
CID 132992249
2-Tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
CID 15316943

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one (CID 132992250) is 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(O)(C(C)(C)C)C=CC1=O.
What is the InChIKey of 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is KLJUWZFXUSOSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2,3)10-9-14(16,13(4,5)6)8-7-11(10)15/h7-9,16H,1-6H3.
What are the key properties of 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132992250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).