ethyl (E)-3-prop-2-ynoxybut-2-enoate

C9H12O3 — CID 134974971

IUPACethyl (E)-3-prop-2-ynoxybut-2-enoate
SMILESC#CCO/C(C)=C/C(=O)OCC
InChIInChI=1S/C9H12O3/c1-4-6-12-8(3)7-9(10)11-5-2/h1,7H,5-6H2,2-3H3/b8-7+
InChIKeyOVXGATLWWLBQPA-BQYQJAHWSA-N
MW168.19 g/mol
LogP1.10
Rot. Bonds4

About ethyl (E)-3-prop-2-ynoxybut-2-enoate

ethyl (E)-3-prop-2-ynoxybut-2-enoate (PubChem CID 134974971) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl (E)-3-prop-2-ynoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-prop-2-ynoxybut-2-enoate
PubChem CID134974971
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl (E)-3-prop-2-ynoxybut-2-enoate
SMILESC#CCO/C(C)=C/C(=O)OCC
InChIInChI=1S/C9H12O3/c1-4-6-12-8(3)7-9(10)11-5-2/h1,7H,5-6H2,2-3H3/b8-7+
InChIKeyOVXGATLWWLBQPA-BQYQJAHWSA-N
XLogP1.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-prop-2-ynoxybut-2-enoate 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

CID 59042173
CID 59042173
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate
CID 134835344
ethyl 3-ethoxyhept-2-en-6-ynoate
CID 54362934
prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
CID 123147594
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-prop-2-ynoxybut-2-enoate?
The IUPAC name of ethyl (E)-3-prop-2-ynoxybut-2-enoate (CID 134974971) is ethyl (E)-3-prop-2-ynoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-3-prop-2-ynoxybut-2-enoate?
The canonical SMILES for ethyl (E)-3-prop-2-ynoxybut-2-enoate is C#CCO/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-prop-2-ynoxybut-2-enoate?
The InChIKey is OVXGATLWWLBQPA-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-6-12-8(3)7-9(10)11-5-2/h1,7H,5-6H2,2-3H3/b8-7+.
What are the key properties of ethyl (E)-3-prop-2-ynoxybut-2-enoate?
ethyl (E)-3-prop-2-ynoxybut-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-prop-2-ynoxybut-2-enoate is sourced from PubChem (CID 134974971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).