ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate

C14H16O3 — CID 21494890

IUPACethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
SMILESC#Cc1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C14H16O3/c1-5-11-7-9-12(10-8-11)17-14(3,4)13(15)16-6-2/h1,7-10H,6H2,2-4H3
InChIKeyICBGHSABQDRCGP-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.39
Rot. Bonds4

About ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate

ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate (PubChem CID 21494890) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
PubChem CID21494890
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
SMILESC#Cc1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C14H16O3/c1-5-11-7-9-12(10-8-11)17-14(3,4)13(15)16-6-2/h1,7-10H,6H2,2-4H3
InChIKeyICBGHSABQDRCGP-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
CID 58754019
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate (CID 21494890) is ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate is C#Cc1ccc(OC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate?
The InChIKey is ICBGHSABQDRCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-5-11-7-9-12(10-8-11)17-14(3,4)13(15)16-6-2/h1,7-10H,6H2,2-4H3.
What are the key properties of ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate?
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate has a molecular weight of 232.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate is sourced from PubChem (CID 21494890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).