3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one

C8H12O4 — CID 130036863

IUPAC3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one
SMILESCOC1CC(O)C(O)=C(C)C1=O
InChIInChI=1S/C8H12O4/c1-4-7(10)5(9)3-6(12-2)8(4)11/h5-6,9-10H,3H2,1-2H3
InChIKeyNQTOFMAYEYRDOR-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.17
Rot. Bonds1

About 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one

3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one (PubChem CID 130036863) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one
PubChem CID130036863
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one
SMILESCOC1CC(O)C(O)=C(C)C1=O
InChIInChI=1S/C8H12O4/c1-4-7(10)5(9)3-6(12-2)8(4)11/h5-6,9-10H,3H2,1-2H3
InChIKeyNQTOFMAYEYRDOR-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one (CID 130036863) is 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one is COC1CC(O)C(O)=C(C)C1=O.
What is the InChIKey of 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one?
The InChIKey is NQTOFMAYEYRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-7(10)5(9)3-6(12-2)8(4)11/h5-6,9-10H,3H2,1-2H3.
What are the key properties of 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one?
3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 130036863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).