2-tert-butylcyclohexa-2,5-diene-1,4-dione

C10H12O2 — CID 19211

IUPAC2-tert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChIKeyNCCTVAJNFXYWTM-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.67
Rot. Bonds

About 2-tert-butylcyclohexa-2,5-diene-1,4-dione

2-tert-butylcyclohexa-2,5-diene-1,4-dione (PubChem CID 19211) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-tert-butylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butylcyclohexa-2,5-diene-1,4-dione
PubChem CID19211
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-tert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChIKeyNCCTVAJNFXYWTM-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butylcyclohexa-2,5-diene-1,4-dione (CID 19211) is 2-tert-butylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butylcyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-tert-butylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NCCTVAJNFXYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3.
What are the key properties of 2-tert-butylcyclohexa-2,5-diene-1,4-dione?
2-tert-butylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 164.20 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).