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

C8H10O4 — CID 130031634

IUPAC3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=CC(O)=CC1=O
InChIInChI=1S/C8H10O4/c1-11-8(12-2)4-3-6(9)5-7(8)10/h3-5,9H,1-2H3
InChIKeySTAMLVZHWNVVIF-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.56
Rot. Bonds2

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

3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 130031634) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID130031634
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=CC(O)=CC1=O
InChIInChI=1S/C8H10O4/c1-11-8(12-2)4-3-6(9)5-7(8)10/h3-5,9H,1-2H3
InChIKeySTAMLVZHWNVVIF-UHFFFAOYSA-N
XLogP0.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 130031634) is 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=CC(O)=CC1=O.
What is the InChIKey of 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is STAMLVZHWNVVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-8(12-2)4-3-6(9)5-7(8)10/h3-5,9H,1-2H3.
What are the key properties of 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one?
3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 170.16 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 130031634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).