4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol

C16H14O2 — CID 10955612

IUPAC4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol
SMILESC#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H14O2/c1-2-13(14-5-9-16(18)10-6-14)11-12-3-7-15(17)8-4-12/h1,3-10,13,17-18H,11H2
InChIKeyMXIFCKWMUUNDJR-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.06
Rot. Bonds3

About 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol

4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol (PubChem CID 10955612) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol
PubChem CID10955612
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol
SMILESC#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H14O2/c1-2-13(14-5-9-16(18)10-6-14)11-12-3-7-15(17)8-4-12/h1,3-10,13,17-18H,11H2
InChIKeyMXIFCKWMUUNDJR-UHFFFAOYSA-N
XLogP3.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol (CID 10955612) is 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol is C#CC(Cc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol?
The InChIKey is MXIFCKWMUUNDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c1-2-13(14-5-9-16(18)10-6-14)11-12-3-7-15(17)8-4-12/h1,3-10,13,17-18H,11H2.
What are the key properties of 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol?
4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol has a molecular weight of 238.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)but-3-ynyl]phenol is sourced from PubChem (CID 10955612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).