2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione

C14H20O3 — CID 15859982

IUPAC2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(COC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C14H20O3/c1-8-9(2)13(16)11(10(3)12(8)15)7-17-14(4,5)6/h7H2,1-6H3
InChIKeySTJFHMYKLSPNJF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.61
Rot. Bonds2

About 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 15859982) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID15859982
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(COC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C14H20O3/c1-8-9(2)13(16)11(10(3)12(8)15)7-17-14(4,5)6/h7H2,1-6H3
InChIKeySTJFHMYKLSPNJF-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.61
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 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione (CID 15859982) is 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(COC(C)(C)C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is STJFHMYKLSPNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-9(2)13(16)11(10(3)12(8)15)7-17-14(4,5)6/h7H2,1-6H3.
What are the key properties of 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 236.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15859982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).