tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate

C14H16O4 — CID 165451854

IUPACtert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate
SMILESCOc1ccc(O)cc1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C14H16O4/c1-14(2,3)18-13(16)8-5-10-9-11(15)6-7-12(10)17-4/h6-7,9,15H,1-4H3
InChIKeyDRNPLHWPOULBAI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.09
Rot. Bonds1

About tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate

tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate (PubChem CID 165451854) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate
PubChem CID165451854
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nametert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate
SMILESCOc1ccc(O)cc1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C14H16O4/c1-14(2,3)18-13(16)8-5-10-9-11(15)6-7-12(10)17-4/h6-7,9,15H,1-4H3
InChIKeyDRNPLHWPOULBAI-UHFFFAOYSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate 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 tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate (CID 165451854) is tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate is COc1ccc(O)cc1C#CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate?
The InChIKey is DRNPLHWPOULBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2,3)18-13(16)8-5-10-9-11(15)6-7-12(10)17-4/h6-7,9,15H,1-4H3.
What are the key properties of tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate?
tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate has a molecular weight of 248.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate is sourced from PubChem (CID 165451854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).