6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate

C12H18O4 — CID 57205443

IUPAC6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate
SMILESC=CC(C#CCOC(C)OCC)OC(C)=O
InChIInChI=1S/C12H18O4/c1-5-12(16-10(3)13)8-7-9-15-11(4)14-6-2/h5,11-12H,1,6,9H2,2-4H3
InChIKeyWUSNYCLGLZRJIZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds6

About 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate

6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate (PubChem CID 57205443) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate.

Molecular Properties

Compound Name6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate
PubChem CID57205443
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate
SMILESC=CC(C#CCOC(C)OCC)OC(C)=O
InChIInChI=1S/C12H18O4/c1-5-12(16-10(3)13)8-7-9-15-11(4)14-6-2/h5,11-12H,1,6,9H2,2-4H3
InChIKeyWUSNYCLGLZRJIZ-UHFFFAOYSA-N
XLogP1.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate?
The IUPAC name of 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate (CID 57205443) is 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate.
What is the SMILES notation for 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate?
The canonical SMILES for 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate is C=CC(C#CCOC(C)OCC)OC(C)=O.
What is the InChIKey of 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate?
The InChIKey is WUSNYCLGLZRJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-12(16-10(3)13)8-7-9-15-11(4)14-6-2/h5,11-12H,1,6,9H2,2-4H3.
What are the key properties of 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate?
6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxyethoxy)hex-1-en-4-yn-3-yl acetate is sourced from PubChem (CID 57205443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).