[(E)-non-3-en-5-yn-2-yl] acetate

C11H16O2 — CID 134964605

IUPAC[(E)-non-3-en-5-yn-2-yl] acetate
SMILESCCCC#C/C=C/C(C)OC(C)=O
InChIInChI=1S/C11H16O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h8-10H,4-5H2,1-3H3/b9-8+
InChIKeyOSGBFFHSILNKSE-CMDGGOBGSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds3

About [(E)-non-3-en-5-yn-2-yl] acetate

[(E)-non-3-en-5-yn-2-yl] acetate (PubChem CID 134964605) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is [(E)-non-3-en-5-yn-2-yl] acetate.

Molecular Properties

Compound Name[(E)-non-3-en-5-yn-2-yl] acetate
PubChem CID134964605
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name[(E)-non-3-en-5-yn-2-yl] acetate
SMILESCCCC#C/C=C/C(C)OC(C)=O
InChIInChI=1S/C11H16O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h8-10H,4-5H2,1-3H3/b9-8+
InChIKeyOSGBFFHSILNKSE-CMDGGOBGSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-non-3-en-5-yn-2-yl] acetate?
The IUPAC name of [(E)-non-3-en-5-yn-2-yl] acetate (CID 134964605) is [(E)-non-3-en-5-yn-2-yl] acetate.
What is the SMILES notation for [(E)-non-3-en-5-yn-2-yl] acetate?
The canonical SMILES for [(E)-non-3-en-5-yn-2-yl] acetate is CCCC#C/C=C/C(C)OC(C)=O.
What is the InChIKey of [(E)-non-3-en-5-yn-2-yl] acetate?
The InChIKey is OSGBFFHSILNKSE-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h8-10H,4-5H2,1-3H3/b9-8+.
What are the key properties of [(E)-non-3-en-5-yn-2-yl] acetate?
[(E)-non-3-en-5-yn-2-yl] acetate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-non-3-en-5-yn-2-yl] acetate is sourced from PubChem (CID 134964605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).