4-tert-butyl-2-prop-2-enylbenzene-1,3-diol

C13H18O2 — CID 88510816

IUPAC4-tert-butyl-2-prop-2-enylbenzene-1,3-diol
SMILESC=CCc1c(O)ccc(C(C)(C)C)c1O
InChIInChI=1S/C13H18O2/c1-5-6-9-11(14)8-7-10(12(9)15)13(2,3)4/h5,7-8,14-15H,1,6H2,2-4H3
InChIKeyJEZFGQAUGQVGQS-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.12
Rot. Bonds2

About 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol

4-tert-butyl-2-prop-2-enylbenzene-1,3-diol (PubChem CID 88510816) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol.

Molecular Properties

Compound Name4-tert-butyl-2-prop-2-enylbenzene-1,3-diol
PubChem CID88510816
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-tert-butyl-2-prop-2-enylbenzene-1,3-diol
SMILESC=CCc1c(O)ccc(C(C)(C)C)c1O
InChIInChI=1S/C13H18O2/c1-5-6-9-11(14)8-7-10(12(9)15)13(2,3)4/h5,7-8,14-15H,1,6H2,2-4H3
InChIKeyJEZFGQAUGQVGQS-UHFFFAOYSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol?
The IUPAC name of 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol (CID 88510816) is 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol.
What is the SMILES notation for 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol?
The canonical SMILES for 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol is C=CCc1c(O)ccc(C(C)(C)C)c1O.
What is the InChIKey of 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol?
The InChIKey is JEZFGQAUGQVGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-9-11(14)8-7-10(12(9)15)13(2,3)4/h5,7-8,14-15H,1,6H2,2-4H3.
What are the key properties of 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol?
4-tert-butyl-2-prop-2-enylbenzene-1,3-diol has a molecular weight of 206.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-prop-2-enylbenzene-1,3-diol is sourced from PubChem (CID 88510816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).