2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C9H10O3 — CID 11126633

IUPAC2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCOC1=C(C)C(=O)C=CC1=O
InChIInChI=1S/C9H10O3/c1-3-12-9-6(2)7(10)4-5-8(9)11/h4-5H,3H2,1-2H3
InChIKeyPZQOMYBKFJNMCI-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds2

About 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11126633) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID11126633
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCOC1=C(C)C(=O)C=CC1=O
InChIInChI=1S/C9H10O3/c1-3-12-9-6(2)7(10)4-5-8(9)11/h4-5H,3H2,1-2H3
InChIKeyPZQOMYBKFJNMCI-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 11126633) is 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCOC1=C(C)C(=O)C=CC1=O.
What is the InChIKey of 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PZQOMYBKFJNMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-3-12-9-6(2)7(10)4-5-8(9)11/h4-5H,3H2,1-2H3.
What are the key properties of 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 166.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11126633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).