6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol

C14H22O2 — CID 117318681

IUPAC6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol
SMILESCc1ccc(C(C)(C)C)c(O)c1C(C)CO
InChIInChI=1S/C14H22O2/c1-9-6-7-11(14(3,4)5)13(16)12(9)10(2)8-15/h6-7,10,15-16H,8H2,1-5H3
InChIKeyDHNMKEVCJHZOPR-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.09
Rot. Bonds2

About 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol

6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol (PubChem CID 117318681) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol.

Molecular Properties

Compound Name6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol
PubChem CID117318681
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol
SMILESCc1ccc(C(C)(C)C)c(O)c1C(C)CO
InChIInChI=1S/C14H22O2/c1-9-6-7-11(14(3,4)5)13(16)12(9)10(2)8-15/h6-7,10,15-16H,8H2,1-5H3
InChIKeyDHNMKEVCJHZOPR-UHFFFAOYSA-N
XLogP3.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol?
The IUPAC name of 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol (CID 117318681) is 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol.
What is the SMILES notation for 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol?
The canonical SMILES for 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol is Cc1ccc(C(C)(C)C)c(O)c1C(C)CO.
What is the InChIKey of 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol?
The InChIKey is DHNMKEVCJHZOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-6-7-11(14(3,4)5)13(16)12(9)10(2)8-15/h6-7,10,15-16H,8H2,1-5H3.
What are the key properties of 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol?
6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol has a molecular weight of 222.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1-hydroxypropan-2-yl)-3-methylphenol is sourced from PubChem (CID 117318681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).