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

C10H12O3 — CID 19883967

IUPAC2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-2-13-6-5-8-7-9(11)3-4-10(8)12/h3-4,7H,2,5-6H2,1H3
InChIKeyZRHNPRQHJZHXSE-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.05
Rot. Bonds4

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

2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 19883967) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID19883967
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-2-13-6-5-8-7-9(11)3-4-10(8)12/h3-4,7H,2,5-6H2,1H3
InChIKeyZRHNPRQHJZHXSE-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione (CID 19883967) is 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione is CCOCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZRHNPRQHJZHXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-13-6-5-8-7-9(11)3-4-10(8)12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione?
2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19883967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).