2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione

C11H14O3 — CID 14905305

IUPAC2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(OC(C)(C)C)=CC1=O
InChIInChI=1S/C11H14O3/c1-7-5-9(13)10(6-8(7)12)14-11(2,3)4/h5-6H,1-4H3
InChIKeyUDRCMMKEQBYMIH-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.78
Rot. Bonds1

About 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione

2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione (PubChem CID 14905305) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
PubChem CID14905305
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(OC(C)(C)C)=CC1=O
InChIInChI=1S/C11H14O3/c1-7-5-9(13)10(6-8(7)12)14-11(2,3)4/h5-6H,1-4H3
InChIKeyUDRCMMKEQBYMIH-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.78
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-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione (CID 14905305) is 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(OC(C)(C)C)=CC1=O.
What is the InChIKey of 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UDRCMMKEQBYMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-9(13)10(6-8(7)12)14-11(2,3)4/h5-6H,1-4H3.
What are the key properties of 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14905305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).