2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione

C16H16O2 — CID 19008554

IUPAC2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(c2ccccc2)=CC1=O
InChIInChI=1S/C16H16O2/c1-16(2,3)13-10-14(17)12(9-15(13)18)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeySRZZRJRZGQAHDH-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.19
Rot. Bonds1

About 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 19008554) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID19008554
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(c2ccccc2)=CC1=O
InChIInChI=1S/C16H16O2/c1-16(2,3)13-10-14(17)12(9-15(13)18)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeySRZZRJRZGQAHDH-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.19
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-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione (CID 19008554) is 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C(c2ccccc2)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SRZZRJRZGQAHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-16(2,3)13-10-14(17)12(9-15(13)18)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 240.30 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19008554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).