2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol

C19H20O2 — CID 155684013

IUPAC2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
SMILESCC(C)(C)c1cc(-c2ccc(C#CCO)cc2)ccc1O
InChIInChI=1S/C19H20O2/c1-19(2,3)17-13-16(10-11-18(17)21)15-8-6-14(7-9-15)5-4-12-20/h6-11,13,20-21H,12H2,1-3H3
InChIKeyGLDHRPTUDNYBJJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.70
Rot. Bonds1

About 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol

2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol (PubChem CID 155684013) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
PubChem CID155684013
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
SMILESCC(C)(C)c1cc(-c2ccc(C#CCO)cc2)ccc1O
InChIInChI=1S/C19H20O2/c1-19(2,3)17-13-16(10-11-18(17)21)15-8-6-14(7-9-15)5-4-12-20/h6-11,13,20-21H,12H2,1-3H3
InChIKeyGLDHRPTUDNYBJJ-UHFFFAOYSA-N
XLogP3.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
2-tert-butyl-4-(4-methoxyphenyl)phenol
CID 135087141
3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol
CID 68760955
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
CID 170792835
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
2-tert-butyl-4-(4-cyclohexylphenyl)phenol
CID 19694694
4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid
CID 18357906
3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol
CID 68720704
ethane;3-(4-fluorophenyl)prop-2-yn-1-ol
CID 163382607
3-(2-tert-butylphenyl)prop-2-yn-1-ol
CID 58989890
2-tert-butyl-4-(2-hydroxyethoxy)phenol
CID 18353567

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol?
The IUPAC name of 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol (CID 155684013) is 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol?
The canonical SMILES for 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol is CC(C)(C)c1cc(-c2ccc(C#CCO)cc2)ccc1O.
What is the InChIKey of 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol?
The InChIKey is GLDHRPTUDNYBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-19(2,3)17-13-16(10-11-18(17)21)15-8-6-14(7-9-15)5-4-12-20/h6-11,13,20-21H,12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol?
2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol has a molecular weight of 280.37 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol is sourced from PubChem (CID 155684013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).