1-oct-1-en-6-yn-4-yloxyethyl acetate

C12H18O3 — CID 10878420

IUPAC1-oct-1-en-6-yn-4-yloxyethyl acetate
SMILESC=CCC(CC#CC)OC(C)OC(C)=O
InChIInChI=1S/C12H18O3/c1-5-7-9-12(8-6-2)15-11(4)14-10(3)13/h6,11-12H,2,8-9H2,1,3-4H3
InChIKeyUMBCXBLMSDTAST-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds6

About 1-oct-1-en-6-yn-4-yloxyethyl acetate

1-oct-1-en-6-yn-4-yloxyethyl acetate (PubChem CID 10878420) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-oct-1-en-6-yn-4-yloxyethyl acetate.

Molecular Properties

Compound Name1-oct-1-en-6-yn-4-yloxyethyl acetate
PubChem CID10878420
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-oct-1-en-6-yn-4-yloxyethyl acetate
SMILESC=CCC(CC#CC)OC(C)OC(C)=O
InChIInChI=1S/C12H18O3/c1-5-7-9-12(8-6-2)15-11(4)14-10(3)13/h6,11-12H,2,8-9H2,1,3-4H3
InChIKeyUMBCXBLMSDTAST-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-oct-1-en-6-yn-4-yloxyethyl acetate?
The IUPAC name of 1-oct-1-en-6-yn-4-yloxyethyl acetate (CID 10878420) is 1-oct-1-en-6-yn-4-yloxyethyl acetate.
What is the SMILES notation for 1-oct-1-en-6-yn-4-yloxyethyl acetate?
The canonical SMILES for 1-oct-1-en-6-yn-4-yloxyethyl acetate is C=CCC(CC#CC)OC(C)OC(C)=O.
What is the InChIKey of 1-oct-1-en-6-yn-4-yloxyethyl acetate?
The InChIKey is UMBCXBLMSDTAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-7-9-12(8-6-2)15-11(4)14-10(3)13/h6,11-12H,2,8-9H2,1,3-4H3.
What are the key properties of 1-oct-1-en-6-yn-4-yloxyethyl acetate?
1-oct-1-en-6-yn-4-yloxyethyl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-1-en-6-yn-4-yloxyethyl acetate is sourced from PubChem (CID 10878420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).