[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate

C22H32O3 — CID 71747207

IUPAC[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
SMILESC#C[C@H](/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C)OC(C)=O
InChIInChI=1S/C22H32O3/c1-4-21(24)18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(5-2)25-20(3)23/h1-2,16-19,21-22,24H,6-15H2,3H3/b18-16+,19-17+/t21-,22+/m0/s1
InChIKeyHEFOAGVZRBHVPE-WABXBRDYSA-N
MW344.50 g/mol
LogP4.56
Rot. Bonds14

About [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate

[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate (PubChem CID 71747207) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
PubChem CID71747207
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
SMILESC#C[C@H](/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C)OC(C)=O
InChIInChI=1S/C22H32O3/c1-4-21(24)18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(5-2)25-20(3)23/h1-2,16-19,21-22,24H,6-15H2,3H3/b18-16+,19-17+/t21-,22+/m0/s1
InChIKeyHEFOAGVZRBHVPE-WABXBRDYSA-N
XLogP4.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The IUPAC name of [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate (CID 71747207) is [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate.
What is the SMILES notation for [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The canonical SMILES for [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate is C#C[C@H](/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C)OC(C)=O.
What is the InChIKey of [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
The InChIKey is HEFOAGVZRBHVPE-WABXBRDYSA-N. The full InChI is InChI=1S/C22H32O3/c1-4-21(24)18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(5-2)25-20(3)23/h1-2,16-19,21-22,24H,6-15H2,3H3/b18-16+,19-17+/t21-,22+/m0/s1.
What are the key properties of [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate?
[(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,16E,18R)-18-hydroxyicosa-4,16-dien-1,19-diyn-3-yl] acetate is sourced from PubChem (CID 71747207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).