6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate

C13H18O4 — CID 20550293

IUPAC6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate
SMILESC=CC(C#CCOC1CCCCO1)OC(C)=O
InChIInChI=1S/C13H18O4/c1-3-12(17-11(2)14)7-6-10-16-13-8-4-5-9-15-13/h3,12-13H,1,4-5,8-10H2,2H3
InChIKeyZFZOPPBQYWZINS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.65
Rot. Bonds4

About 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate

6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate (PubChem CID 20550293) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate.

Molecular Properties

Compound Name6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate
PubChem CID20550293
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate
SMILESC=CC(C#CCOC1CCCCO1)OC(C)=O
InChIInChI=1S/C13H18O4/c1-3-12(17-11(2)14)7-6-10-16-13-8-4-5-9-15-13/h3,12-13H,1,4-5,8-10H2,2H3
InChIKeyZFZOPPBQYWZINS-UHFFFAOYSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate?
The IUPAC name of 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate (CID 20550293) is 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate.
What is the SMILES notation for 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate?
The canonical SMILES for 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate is C=CC(C#CCOC1CCCCO1)OC(C)=O.
What is the InChIKey of 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate?
The InChIKey is ZFZOPPBQYWZINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-12(17-11(2)14)7-6-10-16-13-8-4-5-9-15-13/h3,12-13H,1,4-5,8-10H2,2H3.
What are the key properties of 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate?
6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate has a molecular weight of 238.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-yloxy)hex-1-en-4-yn-3-yl acetate is sourced from PubChem (CID 20550293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).