2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate

C17H18O4 — CID 85159009

IUPAC2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
SMILESCC=CC#CC#CC=CC=CC(COC(C)=O)OC(C)=O
InChIInChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3
InChIKeyRHZSZEGKJIYEHI-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.18
Rot. Bonds5

About 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate

2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate (PubChem CID 85159009) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate.

Molecular Properties

Compound Name2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
PubChem CID85159009
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
SMILESCC=CC#CC#CC=CC=CC(COC(C)=O)OC(C)=O
InChIInChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3
InChIKeyRHZSZEGKJIYEHI-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate?
The IUPAC name of 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate (CID 85159009) is 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate.
What is the SMILES notation for 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate?
The canonical SMILES for 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate is CC=CC#CC#CC=CC=CC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate?
The InChIKey is RHZSZEGKJIYEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3.
What are the key properties of 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate?
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate has a molecular weight of 286.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate is sourced from PubChem (CID 85159009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).