3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol

C15H26O2 — CID 20504209

IUPAC3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol
SMILESCCC(C)(C)C1(C(C)(C)C)C=C(O)C=CC1O
InChIInChI=1S/C15H26O2/c1-7-14(5,6)15(13(2,3)4)10-11(16)8-9-12(15)17/h8-10,12,16-17H,7H2,1-6H3
InChIKeyXFGJNMMTWRIJOM-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.83
Rot. Bonds2

About 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol

3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol (PubChem CID 20504209) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol
PubChem CID20504209
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol
SMILESCCC(C)(C)C1(C(C)(C)C)C=C(O)C=CC1O
InChIInChI=1S/C15H26O2/c1-7-14(5,6)15(13(2,3)4)10-11(16)8-9-12(15)17/h8-10,12,16-17H,7H2,1-6H3
InChIKeyXFGJNMMTWRIJOM-UHFFFAOYSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.83
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-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol (CID 20504209) is 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol is CCC(C)(C)C1(C(C)(C)C)C=C(O)C=CC1O.
What is the InChIKey of 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol?
The InChIKey is XFGJNMMTWRIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-7-14(5,6)15(13(2,3)4)10-11(16)8-9-12(15)17/h8-10,12,16-17H,7H2,1-6H3.
What are the key properties of 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol?
3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol has a molecular weight of 238.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 20504209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).