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

C9H10O4 — CID 71339485

IUPAC2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C9H10O4/c1-12-5-6-3-8(11)9(13-2)4-7(6)10/h3-4H,5H2,1-2H3
InChIKeyDSWWFWMDEQVAQG-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.24
Rot. Bonds3

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

2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 71339485) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID71339485
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C9H10O4/c1-12-5-6-3-8(11)9(13-2)4-7(6)10/h3-4H,5H2,1-2H3
InChIKeyDSWWFWMDEQVAQG-UHFFFAOYSA-N
XLogP0.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.24
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-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione (CID 71339485) is 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione is COCC1=CC(=O)C(OC)=CC1=O.
What is the InChIKey of 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DSWWFWMDEQVAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-5-6-3-8(11)9(13-2)4-7(6)10/h3-4H,5H2,1-2H3.
What are the key properties of 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 182.17 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71339485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).