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

C12H20O2 — CID 23337159

IUPAC3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol
SMILESCCC1(C(C)(C)C)C=C(O)C=CC1O
InChIInChI=1S/C12H20O2/c1-5-12(11(2,3)4)8-9(13)6-7-10(12)14/h6-8,10,13-14H,5H2,1-4H3
InChIKeyBJGGZEZSTLQYSN-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.80
Rot. Bonds1

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

3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol (PubChem CID 23337159) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol
PubChem CID23337159
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol
SMILESCCC1(C(C)(C)C)C=C(O)C=CC1O
InChIInChI=1S/C12H20O2/c1-5-12(11(2,3)4)8-9(13)6-7-10(12)14/h6-8,10,13-14H,5H2,1-4H3
InChIKeyBJGGZEZSTLQYSN-UHFFFAOYSA-N
XLogP2.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol (CID 23337159) is 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol is CCC1(C(C)(C)C)C=C(O)C=CC1O.
What is the InChIKey of 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol?
The InChIKey is BJGGZEZSTLQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-12(11(2,3)4)8-9(13)6-7-10(12)14/h6-8,10,13-14H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol?
3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol has a molecular weight of 196.29 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-ethylcyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 23337159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).