2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione

C9H10O4 — CID 66800320

IUPAC2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCCC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C9H10O4/c1-13-5-4-6-7(10)2-3-8(11)9(6)12/h2-3,12H,4-5H2,1H3
InChIKeyGTLUAMJFOYZFSX-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.54
Rot. Bonds3

About 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione

2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 66800320) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID66800320
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCCC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C9H10O4/c1-13-5-4-6-7(10)2-3-8(11)9(6)12/h2-3,12H,4-5H2,1H3
InChIKeyGTLUAMJFOYZFSX-UHFFFAOYSA-N
XLogP0.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
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-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione (CID 66800320) is 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione is COCCC1=C(O)C(=O)C=CC1=O.
What is the InChIKey of 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GTLUAMJFOYZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-5-4-6-7(10)2-3-8(11)9(6)12/h2-3,12H,4-5H2,1H3.
What are the key properties of 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 182.18 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 66800320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).