6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate

C19H26O4 — CID 74051233

IUPAC6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate
SMILESC#CC=CCC(OC(C)=O)C(CC=CCC=CCC)OC(C)=O
InChIInChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3
InChIKeyUFWMNZKJXRAQTF-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.73
Rot. Bonds10

About 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate

6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate (PubChem CID 74051233) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate.

Molecular Properties

Compound Name6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate
PubChem CID74051233
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate
SMILESC#CC=CCC(OC(C)=O)C(CC=CCC=CCC)OC(C)=O
InChIInChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3
InChIKeyUFWMNZKJXRAQTF-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.73
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-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate?
The IUPAC name of 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate (CID 74051233) is 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate.
What is the SMILES notation for 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate?
The canonical SMILES for 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate is C#CC=CCC(OC(C)=O)C(CC=CCC=CCC)OC(C)=O.
What is the InChIKey of 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate?
The InChIKey is UFWMNZKJXRAQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3.
What are the key properties of 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate?
6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate has a molecular weight of 318.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate is sourced from PubChem (CID 74051233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).