(16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate

C22H32O5 — CID 11632231

IUPAC(16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate
SMILESC=CC(C#CC#CC(O)CCCCCCCCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C22H32O5/c1-4-22(27-20(3)24)17-13-12-16-21(25)15-11-9-7-5-6-8-10-14-18-26-19(2)23/h4,21-22,25H,1,5-11,14-15,18H2,2-3H3
InChIKeyAVKOLTWNMGUSAT-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.55
Rot. Bonds13

About (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate

(16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate (PubChem CID 11632231) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate.

Molecular Properties

Compound Name(16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate
PubChem CID11632231
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate
SMILESC=CC(C#CC#CC(O)CCCCCCCCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C22H32O5/c1-4-22(27-20(3)24)17-13-12-16-21(25)15-11-9-7-5-6-8-10-14-18-26-19(2)23/h4,21-22,25H,1,5-11,14-15,18H2,2-3H3
InChIKeyAVKOLTWNMGUSAT-UHFFFAOYSA-N
XLogP3.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate?
The IUPAC name of (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate (CID 11632231) is (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate.
What is the SMILES notation for (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate?
The canonical SMILES for (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate is C=CC(C#CC#CC(O)CCCCCCCCCCOC(C)=O)OC(C)=O.
What is the InChIKey of (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate?
The InChIKey is AVKOLTWNMGUSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-4-22(27-20(3)24)17-13-12-16-21(25)15-11-9-7-5-6-8-10-14-18-26-19(2)23/h4,21-22,25H,1,5-11,14-15,18H2,2-3H3.
What are the key properties of (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate?
(16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate has a molecular weight of 376.49 g/mol, XLogP of 3.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl) acetate is sourced from PubChem (CID 11632231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).