6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol

C12H20O3 — CID 139928342

IUPAC6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol
SMILESCCOC1(C(C)(C)C)C=CC=C(O)C1O
InChIInChI=1S/C12H20O3/c1-5-15-12(11(2,3)4)8-6-7-9(13)10(12)14/h6-8,10,13-14H,5H2,1-4H3
InChIKeyHPSVQNWNKIEZBM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.18
Rot. Bonds2

About 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol

6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol (PubChem CID 139928342) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol
PubChem CID139928342
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol
SMILESCCOC1(C(C)(C)C)C=CC=C(O)C1O
InChIInChI=1S/C12H20O3/c1-5-15-12(11(2,3)4)8-6-7-9(13)10(12)14/h6-8,10,13-14H,5H2,1-4H3
InChIKeyHPSVQNWNKIEZBM-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol?
The IUPAC name of 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol (CID 139928342) is 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol.
What is the SMILES notation for 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol?
The canonical SMILES for 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol is CCOC1(C(C)(C)C)C=CC=C(O)C1O.
What is the InChIKey of 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol?
The InChIKey is HPSVQNWNKIEZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-12(11(2,3)4)8-6-7-9(13)10(12)14/h6-8,10,13-14H,5H2,1-4H3.
What are the key properties of 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol?
6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol has a molecular weight of 212.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol is sourced from PubChem (CID 139928342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).