2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione

C12H16O4 — CID 157187075

IUPAC2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCCC1=CC(=O)C(CCOC)=CC1=O
InChIInChI=1S/C12H16O4/c1-15-5-3-9-7-12(14)10(4-6-16-2)8-11(9)13/h7-8H,3-6H2,1-2H3
InChIKeyAPGBAUWQALMOFJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.06
Rot. Bonds6

About 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione

2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 157187075) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID157187075
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCCC1=CC(=O)C(CCOC)=CC1=O
InChIInChI=1S/C12H16O4/c1-15-5-3-9-7-12(14)10(4-6-16-2)8-11(9)13/h7-8H,3-6H2,1-2H3
InChIKeyAPGBAUWQALMOFJ-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione (CID 157187075) is 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione is COCCC1=CC(=O)C(CCOC)=CC1=O.
What is the InChIKey of 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is APGBAUWQALMOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-5-3-9-7-12(14)10(4-6-16-2)8-11(9)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 157187075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).