2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione

C10H12O4 — CID 90759862

IUPAC2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCC1=C(COC)C(=O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-13-5-7-8(6-14-2)10(12)4-3-9(7)11/h3-4H,5-6H2,1-2H3
InChIKeyVCLFWKJBSOYSNN-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.28
Rot. Bonds4

About 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione

2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 90759862) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID90759862
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCC1=C(COC)C(=O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-13-5-7-8(6-14-2)10(12)4-3-9(7)11/h3-4H,5-6H2,1-2H3
InChIKeyVCLFWKJBSOYSNN-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.28
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 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione (CID 90759862) is 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione is COCC1=C(COC)C(=O)C=CC1=O.
What is the InChIKey of 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VCLFWKJBSOYSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-5-7-8(6-14-2)10(12)4-3-9(7)11/h3-4H,5-6H2,1-2H3.
What are the key properties of 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 196.20 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methoxymethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 90759862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).