2,6-ditert-butylcyclohexa-2,4-dien-1-one

C14H22O — CID 15842503

IUPAC2,6-ditert-butylcyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC=CC(C(C)(C)C)C1=O
InChIInChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-10H,1-6H3
InChIKeyULEJGQMZTYAFRW-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds

About 2,6-ditert-butylcyclohexa-2,4-dien-1-one

2,6-ditert-butylcyclohexa-2,4-dien-1-one (PubChem CID 15842503) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2,6-ditert-butylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butylcyclohexa-2,4-dien-1-one
PubChem CID15842503
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2,6-ditert-butylcyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC=CC(C(C)(C)C)C1=O
InChIInChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-10H,1-6H3
InChIKeyULEJGQMZTYAFRW-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-ditert-butylcyclohexa-2,4-dien-1-one (CID 15842503) is 2,6-ditert-butylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-ditert-butylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-ditert-butylcyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC=CC(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butylcyclohexa-2,4-dien-1-one?
The InChIKey is ULEJGQMZTYAFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-10H,1-6H3.
What are the key properties of 2,6-ditert-butylcyclohexa-2,4-dien-1-one?
2,6-ditert-butylcyclohexa-2,4-dien-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15842503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).