[(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate

C21H38O5 — CID 38360550

IUPAC[(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate
SMILESC=CCCCCCCCCCCC[C@H](C[C@@H](O)COC(C)=O)OC(C)=O
InChIInChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26-19(3)23)16-20(24)17-25-18(2)22/h4,20-21,24H,1,5-17H2,2-3H3/t20-,21-/m1/s1
InChIKeyGEIKZSNEWKMGNE-NHCUHLMSSA-N
MW370.53 g/mol
LogP4.71
Rot. Bonds17

About [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate

[(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate (PubChem CID 38360550) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate.

Molecular Properties

Compound Name[(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate
PubChem CID38360550
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name[(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate
SMILESC=CCCCCCCCCCCC[C@H](C[C@@H](O)COC(C)=O)OC(C)=O
InChIInChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26-19(3)23)16-20(24)17-25-18(2)22/h4,20-21,24H,1,5-17H2,2-3H3/t20-,21-/m1/s1
InChIKeyGEIKZSNEWKMGNE-NHCUHLMSSA-N
XLogP4.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.71
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate?
The IUPAC name of [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate (CID 38360550) is [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate.
What is the SMILES notation for [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate?
The canonical SMILES for [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate is C=CCCCCCCCCCCC[C@H](C[C@@H](O)COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate?
The InChIKey is GEIKZSNEWKMGNE-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26-19(3)23)16-20(24)17-25-18(2)22/h4,20-21,24H,1,5-17H2,2-3H3/t20-,21-/m1/s1.
What are the key properties of [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate?
[(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate has a molecular weight of 370.53 g/mol, XLogP of 4.71, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-acetyloxy-2-hydroxyheptadec-16-enyl] acetate is sourced from PubChem (CID 38360550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).