[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate

C24H34O6 — CID 162995571

IUPAC[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate
SMILESC=C[C@@H](C#CC#C[C@H](CCCCCCCCCCOC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O6/c1-5-23(29-21(3)26)16-13-14-18-24(30-22(4)27)17-12-10-8-6-7-9-11-15-19-28-20(2)25/h5,23-24H,1,6-12,15,17,19H2,2-4H3/t23-,24-/m0/s1
InChIKeyBAXRFCYMORJODF-ZEQRLZLVSA-N
MW418.53 g/mol
LogP4.12
Rot. Bonds14

About [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate

[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate (PubChem CID 162995571) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate.

Molecular Properties

Compound Name[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate
PubChem CID162995571
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate
SMILESC=C[C@@H](C#CC#C[C@H](CCCCCCCCCCOC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O6/c1-5-23(29-21(3)26)16-13-14-18-24(30-22(4)27)17-12-10-8-6-7-9-11-15-19-28-20(2)25/h5,23-24H,1,6-12,15,17,19H2,2-4H3/t23-,24-/m0/s1
InChIKeyBAXRFCYMORJODF-ZEQRLZLVSA-N
XLogP4.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate?
The IUPAC name of [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate (CID 162995571) is [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate.
What is the SMILES notation for [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate?
The canonical SMILES for [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate is C=C[C@@H](C#CC#C[C@H](CCCCCCCCCCOC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate?
The InChIKey is BAXRFCYMORJODF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H34O6/c1-5-23(29-21(3)26)16-13-14-18-24(30-22(4)27)17-12-10-8-6-7-9-11-15-19-28-20(2)25/h5,23-24H,1,6-12,15,17,19H2,2-4H3/t23-,24-/m0/s1.
What are the key properties of [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate?
[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate has a molecular weight of 418.53 g/mol, XLogP of 4.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate is sourced from PubChem (CID 162995571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).