3-tert-butylcyclohexa-3,5-diene-1,2-dione

C10H12O2 — CID 22003419

IUPAC3-tert-butylcyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=CC=CC(=O)C1=O
InChIInChI=1S/C10H12O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6H,1-3H3
InChIKeyQTUYHVUHICOWDM-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.67
Rot. Bonds

About 3-tert-butylcyclohexa-3,5-diene-1,2-dione

3-tert-butylcyclohexa-3,5-diene-1,2-dione (PubChem CID 22003419) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-tert-butylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-tert-butylcyclohexa-3,5-diene-1,2-dione
PubChem CID22003419
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-tert-butylcyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=CC=CC(=O)C1=O
InChIInChI=1S/C10H12O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6H,1-3H3
InChIKeyQTUYHVUHICOWDM-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': '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-tert-butylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-tert-butylcyclohexa-3,5-diene-1,2-dione (CID 22003419) is 3-tert-butylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-tert-butylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-tert-butylcyclohexa-3,5-diene-1,2-dione is CC(C)(C)C1=CC=CC(=O)C1=O.
What is the InChIKey of 3-tert-butylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is QTUYHVUHICOWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6H,1-3H3.
What are the key properties of 3-tert-butylcyclohexa-3,5-diene-1,2-dione?
3-tert-butylcyclohexa-3,5-diene-1,2-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 3-tert-butylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 22003419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).