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

C14H20O3 — CID 919672

IUPAC2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(C(C)(C)C)=C(O)C1=O
InChIInChI=1S/C14H20O3/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16/h7,17H,1-6H3
InChIKeyOIBNNHWXRCJHCI-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.97
Rot. Bonds

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

2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 919672) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID919672
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(C(C)(C)C)=C(O)C1=O
InChIInChI=1S/C14H20O3/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16/h7,17H,1-6H3
InChIKeyOIBNNHWXRCJHCI-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': '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 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione (CID 919672) is 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C(C(C)(C)C)=C(O)C1=O.
What is the InChIKey of 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is OIBNNHWXRCJHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16/h7,17H,1-6H3.
What are the key properties of 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-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 2,5-ditert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 919672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).