2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione

C13H18O3 — CID 134878802

IUPAC2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=CC(=O)C(C(C)(C)C)=C(OC)C1=O
InChIInChI=1S/C13H18O3/c1-6-8-7-9(14)10(13(2,3)4)12(16-5)11(8)15/h7H,6H2,1-5H3
InChIKeyMTUBESFSIUBYPT-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds2

About 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 134878802) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID134878802
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=CC(=O)C(C(C)(C)C)=C(OC)C1=O
InChIInChI=1S/C13H18O3/c1-6-8-7-9(14)10(13(2,3)4)12(16-5)11(8)15/h7H,6H2,1-5H3
InChIKeyMTUBESFSIUBYPT-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
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-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione (CID 134878802) is 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione is CCC1=CC(=O)C(C(C)(C)C)=C(OC)C1=O.
What is the InChIKey of 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is MTUBESFSIUBYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-8-7-9(14)10(13(2,3)4)12(16-5)11(8)15/h7H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 222.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134878802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).