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

C13H22O — CID 159996708

IUPAC4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol
SMILESCC1=C(O)C(C)(C)CC(C(C)(C)C)=C1
InChIInChI=1S/C13H22O/c1-9-7-10(12(2,3)4)8-13(5,6)11(9)14/h7,14H,8H2,1-6H3
InChIKeyKDBBVGVBXMKSET-UHFFFAOYSA-N
MW194.32 g/mol
LogP4.22
Rot. Bonds

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

4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol (PubChem CID 159996708) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol
PubChem CID159996708
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol
SMILESCC1=C(O)C(C)(C)CC(C(C)(C)C)=C1
InChIInChI=1S/C13H22O/c1-9-7-10(12(2,3)4)8-13(5,6)11(9)14/h7,14H,8H2,1-6H3
InChIKeyKDBBVGVBXMKSET-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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol (CID 159996708) is 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol is CC1=C(O)C(C)(C)CC(C(C)(C)C)=C1.
What is the InChIKey of 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol?
The InChIKey is KDBBVGVBXMKSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9-7-10(12(2,3)4)8-13(5,6)11(9)14/h7,14H,8H2,1-6H3.
What are the key properties of 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol?
4-tert-butyl-2,6,6-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 4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 159996708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).