3-tert-butylphenol

C10H14O — CID 11450

IUPAC3-tert-butylphenol
SMILESCC(C)(C)c1cccc(O)c1
InChIInChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
InChIKeyCYEKUDPFXBLGHH-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.69
Rot. Bonds

About 3-tert-butylphenol

3-tert-butylphenol (PubChem CID 11450) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-tert-butylphenol.

Molecular Properties

Compound Name3-tert-butylphenol
PubChem CID11450
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3-tert-butylphenol
SMILESCC(C)(C)c1cccc(O)c1
InChIInChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
InChIKeyCYEKUDPFXBLGHH-UHFFFAOYSA-N
XLogP2.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylphenol?
The IUPAC name of 3-tert-butylphenol (CID 11450) is 3-tert-butylphenol.
What is the SMILES notation for 3-tert-butylphenol?
The canonical SMILES for 3-tert-butylphenol is CC(C)(C)c1cccc(O)c1.
What is the InChIKey of 3-tert-butylphenol?
The InChIKey is CYEKUDPFXBLGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3.
What are the key properties of 3-tert-butylphenol?
3-tert-butylphenol has a molecular weight of 150.22 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylphenol is sourced from PubChem (CID 11450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).