6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one

C11H16O2 — CID 122521995

IUPAC6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(C(C)(C)C)C(=O)C=C1
InChIInChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,9H,1-4H3
InChIKeyRWJQLLOZSSMYBE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.32
Rot. Bonds1

About 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one

6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one (PubChem CID 122521995) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one
PubChem CID122521995
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(C(C)(C)C)C(=O)C=C1
InChIInChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,9H,1-4H3
InChIKeyRWJQLLOZSSMYBE-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one (CID 122521995) is 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one is COC1=CC(C(C)(C)C)C(=O)C=C1.
What is the InChIKey of 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is RWJQLLOZSSMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,9H,1-4H3.
What are the key properties of 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one?
6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 122521995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).