4-tert-butyl-5-ethynylnaphthalen-2-ol

C16H16O — CID 167468671

IUPAC4-tert-butyl-5-ethynylnaphthalen-2-ol
SMILESC#Cc1cccc2cc(O)cc(C(C)(C)C)c12
InChIInChI=1S/C16H16O/c1-5-11-7-6-8-12-9-13(17)10-14(15(11)12)16(2,3)4/h1,6-10,17H,2-4H3
InChIKeyWNOZBLKSRQMIIH-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.82
Rot. Bonds

About 4-tert-butyl-5-ethynylnaphthalen-2-ol

4-tert-butyl-5-ethynylnaphthalen-2-ol (PubChem CID 167468671) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-tert-butyl-5-ethynylnaphthalen-2-ol.

Molecular Properties

Compound Name4-tert-butyl-5-ethynylnaphthalen-2-ol
PubChem CID167468671
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name4-tert-butyl-5-ethynylnaphthalen-2-ol
SMILESC#Cc1cccc2cc(O)cc(C(C)(C)C)c12
InChIInChI=1S/C16H16O/c1-5-11-7-6-8-12-9-13(17)10-14(15(11)12)16(2,3)4/h1,6-10,17H,2-4H3
InChIKeyWNOZBLKSRQMIIH-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-5-ethynylnaphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-ethynylnaphthalen-2-ol?
The IUPAC name of 4-tert-butyl-5-ethynylnaphthalen-2-ol (CID 167468671) is 4-tert-butyl-5-ethynylnaphthalen-2-ol.
What is the SMILES notation for 4-tert-butyl-5-ethynylnaphthalen-2-ol?
The canonical SMILES for 4-tert-butyl-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(C(C)(C)C)c12.
What is the InChIKey of 4-tert-butyl-5-ethynylnaphthalen-2-ol?
The InChIKey is WNOZBLKSRQMIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-5-11-7-6-8-12-9-13(17)10-14(15(11)12)16(2,3)4/h1,6-10,17H,2-4H3.
What are the key properties of 4-tert-butyl-5-ethynylnaphthalen-2-ol?
4-tert-butyl-5-ethynylnaphthalen-2-ol has a molecular weight of 224.30 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 167468671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).