[(2E)-3-ethynylcyclonon-2-en-1-yl] acetate

C13H18O2 — CID 134884711

IUPAC[(2E)-3-ethynylcyclonon-2-en-1-yl] acetate
SMILESC#C/C1=C/C(OC(C)=O)CCCCCC1
InChIInChI=1S/C13H18O2/c1-3-12-8-6-4-5-7-9-13(10-12)15-11(2)14/h1,10,13H,4-9H2,2H3/b12-10-
InChIKeyPQVSLTHMFAPARN-BENRWUELSA-N
MW206.28 g/mol
LogP2.83
Rot. Bonds1

About [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate

[(2E)-3-ethynylcyclonon-2-en-1-yl] acetate (PubChem CID 134884711) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(2E)-3-ethynylcyclonon-2-en-1-yl] acetate
PubChem CID134884711
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(2E)-3-ethynylcyclonon-2-en-1-yl] acetate
SMILESC#C/C1=C/C(OC(C)=O)CCCCCC1
InChIInChI=1S/C13H18O2/c1-3-12-8-6-4-5-7-9-13(10-12)15-11(2)14/h1,10,13H,4-9H2,2H3/b12-10-
InChIKeyPQVSLTHMFAPARN-BENRWUELSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.83
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 [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate?
The IUPAC name of [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate (CID 134884711) is [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate.
What is the SMILES notation for [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate?
The canonical SMILES for [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate is C#C/C1=C/C(OC(C)=O)CCCCCC1.
What is the InChIKey of [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate?
The InChIKey is PQVSLTHMFAPARN-BENRWUELSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-12-8-6-4-5-7-9-13(10-12)15-11(2)14/h1,10,13H,4-9H2,2H3/b12-10-.
What are the key properties of [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate?
[(2E)-3-ethynylcyclonon-2-en-1-yl] acetate has a molecular weight of 206.28 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-ethynylcyclonon-2-en-1-yl] acetate is sourced from PubChem (CID 134884711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).