[(E)-pent-2-en-4-ynyl] butanoate

C9H12O2 — CID 22212162

IUPAC[(E)-pent-2-en-4-ynyl] butanoate
SMILESC#C/C=C/COC(=O)CCC
InChIInChI=1S/C9H12O2/c1-3-5-6-8-11-9(10)7-4-2/h1,5-6H,4,7-8H2,2H3/b6-5+
InChIKeyUTBJMMZGNZOAAW-AATRIKPKSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds4

About [(E)-pent-2-en-4-ynyl] butanoate

[(E)-pent-2-en-4-ynyl] butanoate (PubChem CID 22212162) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(E)-pent-2-en-4-ynyl] butanoate.

Molecular Properties

Compound Name[(E)-pent-2-en-4-ynyl] butanoate
PubChem CID22212162
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(E)-pent-2-en-4-ynyl] butanoate
SMILESC#C/C=C/COC(=O)CCC
InChIInChI=1S/C9H12O2/c1-3-5-6-8-11-9(10)7-4-2/h1,5-6H,4,7-8H2,2H3/b6-5+
InChIKeyUTBJMMZGNZOAAW-AATRIKPKSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-pent-2-en-4-ynyl] butanoate 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

[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-dec-2-enyl] butanoate
CID 91749795
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
octa-2,7-dienyl butanoate
CID 154129368
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
[(Z)-pent-2-enyl] pentanoate
CID 5367937
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
but-2-enyl octanoate
CID 141242223

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-2-en-4-ynyl] butanoate?
The IUPAC name of [(E)-pent-2-en-4-ynyl] butanoate (CID 22212162) is [(E)-pent-2-en-4-ynyl] butanoate.
What is the SMILES notation for [(E)-pent-2-en-4-ynyl] butanoate?
The canonical SMILES for [(E)-pent-2-en-4-ynyl] butanoate is C#C/C=C/COC(=O)CCC.
What is the InChIKey of [(E)-pent-2-en-4-ynyl] butanoate?
The InChIKey is UTBJMMZGNZOAAW-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-6-8-11-9(10)7-4-2/h1,5-6H,4,7-8H2,2H3/b6-5+.
What are the key properties of [(E)-pent-2-en-4-ynyl] butanoate?
[(E)-pent-2-en-4-ynyl] butanoate has a molecular weight of 152.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-2-en-4-ynyl] butanoate is sourced from PubChem (CID 22212162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).