[(1S)-cyclonon-2-yn-1-yl] acetate

C11H16O2 — CID 101365254

IUPAC[(1S)-cyclonon-2-yn-1-yl] acetate
SMILESCC(=O)O[C@@H]1C#CCCCCCC1
InChIInChI=1S/C11H16O2/c1-10(12)13-11-8-6-4-2-3-5-7-9-11/h11H,2-6,8H2,1H3/t11-/m0/s1
InChIKeyZAVAKSLOEANMMF-NSHDSACASA-N
MW180.25 g/mol
LogP2.28
Rot. Bonds1

About [(1S)-cyclonon-2-yn-1-yl] acetate

[(1S)-cyclonon-2-yn-1-yl] acetate (PubChem CID 101365254) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is [(1S)-cyclonon-2-yn-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-cyclonon-2-yn-1-yl] acetate
PubChem CID101365254
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name[(1S)-cyclonon-2-yn-1-yl] acetate
SMILESCC(=O)O[C@@H]1C#CCCCCCC1
InChIInChI=1S/C11H16O2/c1-10(12)13-11-8-6-4-2-3-5-7-9-11/h11H,2-6,8H2,1H3/t11-/m0/s1
InChIKeyZAVAKSLOEANMMF-NSHDSACASA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.28
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 [(1S)-cyclonon-2-yn-1-yl] acetate?
The IUPAC name of [(1S)-cyclonon-2-yn-1-yl] acetate (CID 101365254) is [(1S)-cyclonon-2-yn-1-yl] acetate.
What is the SMILES notation for [(1S)-cyclonon-2-yn-1-yl] acetate?
The canonical SMILES for [(1S)-cyclonon-2-yn-1-yl] acetate is CC(=O)O[C@@H]1C#CCCCCCC1.
What is the InChIKey of [(1S)-cyclonon-2-yn-1-yl] acetate?
The InChIKey is ZAVAKSLOEANMMF-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O2/c1-10(12)13-11-8-6-4-2-3-5-7-9-11/h11H,2-6,8H2,1H3/t11-/m0/s1.
What are the key properties of [(1S)-cyclonon-2-yn-1-yl] acetate?
[(1S)-cyclonon-2-yn-1-yl] acetate has a molecular weight of 180.25 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclonon-2-yn-1-yl] acetate is sourced from PubChem (CID 101365254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).