2-ethenoxyethyl 4-ethynylbenzoate

C13H12O3 — CID 102440001

IUPAC2-ethenoxyethyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCOC=C)cc1
InChIInChI=1S/C13H12O3/c1-3-11-5-7-12(8-6-11)13(14)16-10-9-15-4-2/h1,4-8H,2,9-10H2
InChIKeyVNLJFAYBSTZVKN-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.98
Rot. Bonds5

About 2-ethenoxyethyl 4-ethynylbenzoate

2-ethenoxyethyl 4-ethynylbenzoate (PubChem CID 102440001) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-ethenoxyethyl 4-ethynylbenzoate.

Molecular Properties

Compound Name2-ethenoxyethyl 4-ethynylbenzoate
PubChem CID102440001
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name2-ethenoxyethyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCOC=C)cc1
InChIInChI=1S/C13H12O3/c1-3-11-5-7-12(8-6-11)13(14)16-10-9-15-4-2/h1,4-8H,2,9-10H2
InChIKeyVNLJFAYBSTZVKN-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-ethenoxyethyl 4-ethynylbenzoate 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

2-ethenoxyethyl 4-[4-(2-ethenoxyethoxycarbonyl)-N-[4-(2-ethenoxyethoxycarbonyl)phenyl]anilino]benzoate
CID 163609635
butyl 4-ethynylbenzoate
CID 57247768
octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
(4-ethynylbenzoyl) 4-ethynylbenzoate
CID 141150660
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride
CID 71386007
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
bis(2-aminooxyethyl) benzene-1,4-dicarboxylate
CID 164990085

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxyethyl 4-ethynylbenzoate?
The IUPAC name of 2-ethenoxyethyl 4-ethynylbenzoate (CID 102440001) is 2-ethenoxyethyl 4-ethynylbenzoate.
What is the SMILES notation for 2-ethenoxyethyl 4-ethynylbenzoate?
The canonical SMILES for 2-ethenoxyethyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OCCOC=C)cc1.
What is the InChIKey of 2-ethenoxyethyl 4-ethynylbenzoate?
The InChIKey is VNLJFAYBSTZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-11-5-7-12(8-6-11)13(14)16-10-9-15-4-2/h1,4-8H,2,9-10H2.
What are the key properties of 2-ethenoxyethyl 4-ethynylbenzoate?
2-ethenoxyethyl 4-ethynylbenzoate has a molecular weight of 216.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyethyl 4-ethynylbenzoate is sourced from PubChem (CID 102440001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).