2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 6430513

IUPAC2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOCC1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C10H12O3/c1-6-4-9(11)8(5-13-3)7(2)10(6)12/h4H,5H2,1-3H3
InChIKeyREYIEWLSGQOMMT-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.05
Rot. Bonds2

About 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 6430513) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID6430513
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOCC1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C10H12O3/c1-6-4-9(11)8(5-13-3)7(2)10(6)12/h4H,5H2,1-3H3
InChIKeyREYIEWLSGQOMMT-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 6430513) is 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is COCC1=C(C)C(=O)C(C)=CC1=O.
What is the InChIKey of 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is REYIEWLSGQOMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-4-9(11)8(5-13-3)7(2)10(6)12/h4H,5H2,1-3H3.
What are the key properties of 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6430513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).