6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one

C9H12O5 — CID 70057648

IUPAC6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)(OC)C(=O)C(OC)=C1
InChIInChI=1S/C9H12O5/c1-12-6-4-7(13-2)8(10)9(11,5-6)14-3/h4-5,11H,1-3H3
InChIKeyLHQUMRRPVFTXJU-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.04
Rot. Bonds3

About 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one

6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one (PubChem CID 70057648) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one
PubChem CID70057648
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)(OC)C(=O)C(OC)=C1
InChIInChI=1S/C9H12O5/c1-12-6-4-7(13-2)8(10)9(11,5-6)14-3/h4-5,11H,1-3H3
InChIKeyLHQUMRRPVFTXJU-UHFFFAOYSA-N
XLogP-0.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one (CID 70057648) is 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one is COC1=CC(O)(OC)C(=O)C(OC)=C1.
What is the InChIKey of 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is LHQUMRRPVFTXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-12-6-4-7(13-2)8(10)9(11,5-6)14-3/h4-5,11H,1-3H3.
What are the key properties of 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one?
6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 200.19 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,6-trimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70057648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).