2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol

C13H22O — CID 139995052

IUPAC2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C(C)(C)C)=C(O)C(C)(C)C1
InChIInChI=1S/C13H22O/c1-9-7-10(12(2,3)4)11(14)13(5,6)8-9/h7,14H,8H2,1-6H3
InChIKeyVHUQMFKNIHBGLT-UHFFFAOYSA-N
MW194.32 g/mol
LogP4.22
Rot. Bonds

About 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol

2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol (PubChem CID 139995052) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol
PubChem CID139995052
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C(C)(C)C)=C(O)C(C)(C)C1
InChIInChI=1S/C13H22O/c1-9-7-10(12(2,3)4)11(14)13(5,6)8-9/h7,14H,8H2,1-6H3
InChIKeyVHUQMFKNIHBGLT-UHFFFAOYSA-N
XLogP4.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-t-Butyl cresol
CID 22372344
2,6-Di-t-butylcresol
CID 66637192
2,6-Di-t-butyl,4-methylcresol
CID 67047598
o-Allylcresol
CID 67363361
3-Methyl-[m-cresol]
CID 68881117
2,6-Dimethylcresol
CID 69992119
2,6-Diisopropyl cresol
CID 70389744
o-Ethyl-cresol
CID 129675303
2-Methyl-[o-cresol]
CID 129821398
3-(Fluoromethyl)-5,5-dimethylcyclohexa-1,3-dien-1-ol
CID 117755585
2-Tert-butyl-4-fluoro-5-methylcyclohexa-1,3-dien-1-ol
CID 166811241
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol
CID 14163989

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol (CID 139995052) is 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol is CC1=CC(C(C)(C)C)=C(O)C(C)(C)C1.
What is the InChIKey of 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol?
The InChIKey is VHUQMFKNIHBGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9-7-10(12(2,3)4)11(14)13(5,6)8-9/h7,14H,8H2,1-6H3.
What are the key properties of 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol?
2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol has a molecular weight of 194.32 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6,6-trimethylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 139995052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).