ethyl 2-methylidenepent-4-ynoate

C8H10O2 — CID 643314

IUPACethyl 2-methylidenepent-4-ynoate
SMILESC#CCC(=C)C(=O)OCC
InChIInChI=1S/C8H10O2/c1-4-6-7(3)8(9)10-5-2/h1H,3,5-6H2,2H3
InChIKeyKOZQCKWPLUNGNH-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds3

About ethyl 2-methylidenepent-4-ynoate

ethyl 2-methylidenepent-4-ynoate (PubChem CID 643314) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is ethyl 2-methylidenepent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-methylidenepent-4-ynoate
PubChem CID643314
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameethyl 2-methylidenepent-4-ynoate
SMILESC#CCC(=C)C(=O)OCC
InChIInChI=1S/C8H10O2/c1-4-6-7(3)8(9)10-5-2/h1H,3,5-6H2,2H3
InChIKeyKOZQCKWPLUNGNH-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-methylidenepent-4-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 ethyl 2-methylidenepent-4-ynoate?
The IUPAC name of ethyl 2-methylidenepent-4-ynoate (CID 643314) is ethyl 2-methylidenepent-4-ynoate.
What is the SMILES notation for ethyl 2-methylidenepent-4-ynoate?
The canonical SMILES for ethyl 2-methylidenepent-4-ynoate is C#CCC(=C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidenepent-4-ynoate?
The InChIKey is KOZQCKWPLUNGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-6-7(3)8(9)10-5-2/h1H,3,5-6H2,2H3.
What are the key properties of ethyl 2-methylidenepent-4-ynoate?
ethyl 2-methylidenepent-4-ynoate has a molecular weight of 138.17 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenepent-4-ynoate is sourced from PubChem (CID 643314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).