3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol

C12H20O3 — CID 69441896

IUPAC3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol
SMILESCCOC1=CC(O)=CC(C(C)(C)C)C1O
InChIInChI=1S/C12H20O3/c1-5-15-10-7-8(13)6-9(11(10)14)12(2,3)4/h6-7,9,11,13-14H,5H2,1-4H3
InChIKeySSQVXKJOBAKRAB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.39
Rot. Bonds2

About 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol

3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol (PubChem CID 69441896) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol
PubChem CID69441896
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol
SMILESCCOC1=CC(O)=CC(C(C)(C)C)C1O
InChIInChI=1S/C12H20O3/c1-5-15-10-7-8(13)6-9(11(10)14)12(2,3)4/h6-7,9,11,13-14H,5H2,1-4H3
InChIKeySSQVXKJOBAKRAB-UHFFFAOYSA-N
XLogP2.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol (CID 69441896) is 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol is CCOC1=CC(O)=CC(C(C)(C)C)C1O.
What is the InChIKey of 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol?
The InChIKey is SSQVXKJOBAKRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-10-7-8(13)6-9(11(10)14)12(2,3)4/h6-7,9,11,13-14H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol?
3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol has a molecular weight of 212.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 69441896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).