4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one

C8H12O4 — CID 72828494

IUPAC4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(C)(O)C1O
InChIInChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3
InChIKeyWJKXLOGUCSSDAB-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

About 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one

4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one (PubChem CID 72828494) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
PubChem CID72828494
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(C)(O)C1O
InChIInChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3
InChIKeyWJKXLOGUCSSDAB-UHFFFAOYSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one (CID 72828494) is 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one is COC1=CC(=O)CC(C)(O)C1O.
What is the InChIKey of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is WJKXLOGUCSSDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3.
What are the key properties of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 72828494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).