5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

C11H14O5 — CID 14689919

IUPAC5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCOCC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C11H14O5/c1-4-16-6-7-5-8(12)10(14-2)11(15-3)9(7)13/h5H,4,6H2,1-3H3
InChIKeyZHTRLFJHCFWMPR-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.61
Rot. Bonds5

About 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 14689919) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID14689919
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCOCC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C11H14O5/c1-4-16-6-7-5-8(12)10(14-2)11(15-3)9(7)13/h5H,4,6H2,1-3H3
InChIKeyZHTRLFJHCFWMPR-UHFFFAOYSA-N
XLogP0.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 14689919) is 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is CCOCC1=CC(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZHTRLFJHCFWMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-16-6-7-5-8(12)10(14-2)11(15-3)9(7)13/h5H,4,6H2,1-3H3.
What are the key properties of 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 226.23 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14689919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).