3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione

C14H20O3 — CID 14944476

IUPAC3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1O
InChIInChI=1S/C14H20O3/c1-13(2,3)8-7-9(15)12(17)10(11(8)16)14(4,5)6/h7,16H,1-6H3
InChIKeyZZEAZURMWAJEIL-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.97
Rot. Bonds

About 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione

3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione (PubChem CID 14944476) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione
PubChem CID14944476
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1O
InChIInChI=1S/C14H20O3/c1-13(2,3)8-7-9(15)12(17)10(11(8)16)14(4,5)6/h7,16H,1-6H3
InChIKeyZZEAZURMWAJEIL-UHFFFAOYSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione (CID 14944476) is 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione is CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is ZZEAZURMWAJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)8-7-9(15)12(17)10(11(8)16)14(4,5)6/h7,16H,1-6H3.
What are the key properties of 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 236.31 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).