2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 15462984

IUPAC2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-3-13-7(2)9-6-8(11)4-5-10(9)12/h4-7H,3H2,1-2H3
InChIKeyHNZRWXOVJJBGDA-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.05
Rot. Bonds3

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

2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 15462984) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID15462984
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-3-13-7(2)9-6-8(11)4-5-10(9)12/h4-7H,3H2,1-2H3
InChIKeyHNZRWXOVJJBGDA-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.05
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-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione (CID 15462984) is 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione is CCOC(C)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HNZRWXOVJJBGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-13-7(2)9-6-8(11)4-5-10(9)12/h4-7H,3H2,1-2H3.
What are the key properties of 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15462984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).