4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one

C8H12O3 — CID 162851576

IUPAC4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(O)C(C)(O)CC1=O
InChIInChI=1S/C8H12O3/c1-5-3-7(10)8(2,11)4-6(5)9/h3,7,10-11H,4H2,1-2H3
InChIKeyXNSWLALPMYBULY-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.02
Rot. Bonds

About 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one

4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one (PubChem CID 162851576) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
PubChem CID162851576
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(O)C(C)(O)CC1=O
InChIInChI=1S/C8H12O3/c1-5-3-7(10)8(2,11)4-6(5)9/h3,7,10-11H,4H2,1-2H3
InChIKeyXNSWLALPMYBULY-UHFFFAOYSA-N
XLogP0.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one (CID 162851576) is 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one is CC1=CC(O)C(C)(O)CC1=O.
What is the InChIKey of 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XNSWLALPMYBULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-7(10)8(2,11)4-6(5)9/h3,7,10-11H,4H2,1-2H3.
What are the key properties of 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 162851576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).