5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione

C9H12O5 — CID 23162508

IUPAC5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C)(O)CC1=O
InChIInChI=1S/C9H12O5/c1-9(12)4-5(10)6(13-2)7(14-3)8(9)11/h12H,4H2,1-3H3
InChIKeyPVKSWLOFDSHFPP-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.22
Rot. Bonds2

About 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione

5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione (PubChem CID 23162508) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
PubChem CID23162508
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C)(O)CC1=O
InChIInChI=1S/C9H12O5/c1-9(12)4-5(10)6(13-2)7(14-3)8(9)11/h12H,4H2,1-3H3
InChIKeyPVKSWLOFDSHFPP-UHFFFAOYSA-N
XLogP-0.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione (CID 23162508) is 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione is COC1=C(OC)C(=O)C(C)(O)CC1=O.
What is the InChIKey of 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
The InChIKey is PVKSWLOFDSHFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(12)4-5(10)6(13-2)7(14-3)8(9)11/h12H,4H2,1-3H3.
What are the key properties of 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione?
5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione has a molecular weight of 200.19 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 23162508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).