2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one

C10H12O5 — CID 15123481

IUPAC2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=CC(O)=C(C(C)=O)C1=O
InChIInChI=1S/C10H12O5/c1-6(11)8-7(12)4-5-10(14-2,15-3)9(8)13/h4-5,12H,1-3H3
InChIKeyQCPUSUUSQLRBEA-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.52
Rot. Bonds3

About 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one

2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 15123481) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID15123481
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=CC(O)=C(C(C)=O)C1=O
InChIInChI=1S/C10H12O5/c1-6(11)8-7(12)4-5-10(14-2,15-3)9(8)13/h4-5,12H,1-3H3
InChIKeyQCPUSUUSQLRBEA-UHFFFAOYSA-N
XLogP0.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3',5'-Dimethoxy-3'-hydroxyacetophenone
CID 129846896
2-Acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
CID 15123487

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 15123481) is 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=CC(O)=C(C(C)=O)C1=O.
What is the InChIKey of 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is QCPUSUUSQLRBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(11)8-7(12)4-5-10(14-2,15-3)9(8)13/h4-5,12H,1-3H3.
What are the key properties of 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 212.20 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15123481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).