[(E)-but-2-enyl] pent-4-ynoate

C9H12O2 — CID 14112484

IUPAC[(E)-but-2-enyl] pent-4-ynoate
SMILESC#CCCC(=O)OC/C=C/C
InChIInChI=1S/C9H12O2/c1-3-5-7-9(10)11-8-6-4-2/h1,4,6H,5,7-8H2,2H3/b6-4+
InChIKeyIBVOAFRIMGAUHG-GQCTYLIASA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds4

About [(E)-but-2-enyl] pent-4-ynoate

[(E)-but-2-enyl] pent-4-ynoate (PubChem CID 14112484) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(E)-but-2-enyl] pent-4-ynoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] pent-4-ynoate
PubChem CID14112484
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(E)-but-2-enyl] pent-4-ynoate
SMILESC#CCCC(=O)OC/C=C/C
InChIInChI=1S/C9H12O2/c1-3-5-7-9(10)11-8-6-4-2/h1,4,6H,5,7-8H2,2H3/b6-4+
InChIKeyIBVOAFRIMGAUHG-GQCTYLIASA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] pent-4-ynoate?
The IUPAC name of [(E)-but-2-enyl] pent-4-ynoate (CID 14112484) is [(E)-but-2-enyl] pent-4-ynoate.
What is the SMILES notation for [(E)-but-2-enyl] pent-4-ynoate?
The canonical SMILES for [(E)-but-2-enyl] pent-4-ynoate is C#CCCC(=O)OC/C=C/C.
What is the InChIKey of [(E)-but-2-enyl] pent-4-ynoate?
The InChIKey is IBVOAFRIMGAUHG-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-7-9(10)11-8-6-4-2/h1,4,6H,5,7-8H2,2H3/b6-4+.
What are the key properties of [(E)-but-2-enyl] pent-4-ynoate?
[(E)-but-2-enyl] pent-4-ynoate 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)-but-2-enyl] pent-4-ynoate is sourced from PubChem (CID 14112484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).