4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one

C8H10O2 — CID 12561642

IUPAC4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)O
InChIInChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6,2)10/h3-5,10H,1-2H3
InChIKeyJXSDETUTOVMGAX-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.82
Rot. Bonds

About 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one

4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 12561642) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID12561642
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)O
InChIInChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6,2)10/h3-5,10H,1-2H3
InChIKeyJXSDETUTOVMGAX-UHFFFAOYSA-N
XLogP0.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one (CID 12561642) is 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C=CC1(C)O.
What is the InChIKey of 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is JXSDETUTOVMGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6,2)10/h3-5,10H,1-2H3.
What are the key properties of 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 138.17 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12561642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).