[(E)-hex-4-en-1-yn-3-yl] acetate

C8H10O2 — CID 6165220

IUPAC[(E)-hex-4-en-1-yn-3-yl] acetate
SMILESC#CC(/C=C/C)OC(C)=O
InChIInChI=1S/C8H10O2/c1-4-6-8(5-2)10-7(3)9/h2,4,6,8H,1,3H3/b6-4+
InChIKeyWMJTVRRLWZPLEJ-GQCTYLIASA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds2

About [(E)-hex-4-en-1-yn-3-yl] acetate

[(E)-hex-4-en-1-yn-3-yl] acetate (PubChem CID 6165220) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is [(E)-hex-4-en-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(E)-hex-4-en-1-yn-3-yl] acetate
PubChem CID6165220
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name[(E)-hex-4-en-1-yn-3-yl] acetate
SMILESC#CC(/C=C/C)OC(C)=O
InChIInChI=1S/C8H10O2/c1-4-6-8(5-2)10-7(3)9/h2,4,6,8H,1,3H3/b6-4+
InChIKeyWMJTVRRLWZPLEJ-GQCTYLIASA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': '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)-hex-4-en-1-yn-3-yl] acetate?
The IUPAC name of [(E)-hex-4-en-1-yn-3-yl] acetate (CID 6165220) is [(E)-hex-4-en-1-yn-3-yl] acetate.
What is the SMILES notation for [(E)-hex-4-en-1-yn-3-yl] acetate?
The canonical SMILES for [(E)-hex-4-en-1-yn-3-yl] acetate is C#CC(/C=C/C)OC(C)=O.
What is the InChIKey of [(E)-hex-4-en-1-yn-3-yl] acetate?
The InChIKey is WMJTVRRLWZPLEJ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H10O2/c1-4-6-8(5-2)10-7(3)9/h2,4,6,8H,1,3H3/b6-4+.
What are the key properties of [(E)-hex-4-en-1-yn-3-yl] acetate?
[(E)-hex-4-en-1-yn-3-yl] acetate has a molecular weight of 138.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-4-en-1-yn-3-yl] acetate is sourced from PubChem (CID 6165220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).