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

C9H12O2 — CID 586396

IUPAC4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(O)C(C)=CC1=O
InChIInChI=1S/C9H12O2/c1-6-5-9(3,11)7(2)4-8(6)10/h4-5,11H,1-3H3
InChIKeyYCELIWZZTVFHOV-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.21
Rot. Bonds

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

4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 586396) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one
PubChem CID586396
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(O)C(C)=CC1=O
InChIInChI=1S/C9H12O2/c1-6-5-9(3,11)7(2)4-8(6)10/h4-5,11H,1-3H3
InChIKeyYCELIWZZTVFHOV-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Ethyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 394647
10-Hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-5-one
CID 86073347
4-Hydroxy-2,4,6-trimethylcyclohexa-2,5-dien-1-one
CID 327234
2-[(E)-3-hydroxy-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 9815511
(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
CID 163015498
(6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-5-one
CID 163058728
(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one
CID 163071811
3-(2-Hydroxypropan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 13500200
4-Hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 12561642
4-Ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
CID 14951782
4-Hydroxy-2,5-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
CID 20061960
4-Hydroxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-one
CID 165430614

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one (CID 586396) is 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one is CC1=CC(C)(O)C(C)=CC1=O.
What is the InChIKey of 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is YCELIWZZTVFHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-5-9(3,11)7(2)4-8(6)10/h4-5,11H,1-3H3.
What are the key properties of 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,4,5-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 586396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).