[(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate

C11H12O3 — CID 102129901

IUPAC[(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate
SMILESC#CCOC/C=C/[C@@H](C#C)OC(C)=O
InChIInChI=1S/C11H12O3/c1-4-8-13-9-6-7-11(5-2)14-10(3)12/h1-2,6-7,11H,8-9H2,3H3/b7-6+/t11-/m1/s1
InChIKeyGQUDTAXARVZUDX-XUIVZRPNSA-N
MW192.21 g/mol
LogP0.76
Rot. Bonds5

About [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate

[(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate (PubChem CID 102129901) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate
PubChem CID102129901
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name[(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate
SMILESC#CCOC/C=C/[C@@H](C#C)OC(C)=O
InChIInChI=1S/C11H12O3/c1-4-8-13-9-6-7-11(5-2)14-10(3)12/h1-2,6-7,11H,8-9H2,3H3/b7-6+/t11-/m1/s1
InChIKeyGQUDTAXARVZUDX-XUIVZRPNSA-N
XLogP0.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate?
The IUPAC name of [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate (CID 102129901) is [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate.
What is the SMILES notation for [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate?
The canonical SMILES for [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate is C#CCOC/C=C/[C@@H](C#C)OC(C)=O.
What is the InChIKey of [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate?
The InChIKey is GQUDTAXARVZUDX-XUIVZRPNSA-N. The full InChI is InChI=1S/C11H12O3/c1-4-8-13-9-6-7-11(5-2)14-10(3)12/h1-2,6-7,11H,8-9H2,3H3/b7-6+/t11-/m1/s1.
What are the key properties of [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate?
[(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate has a molecular weight of 192.21 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-6-prop-2-ynoxyhex-4-en-1-yn-3-yl] acetate is sourced from PubChem (CID 102129901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).