[2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate

C21H36O6 — CID 162911237

IUPAC[2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
SMILESCCCCCCCCCCC1CC(CC(COC(C)=O)OC(C)=O)C(=O)O1
InChIInChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h18-20H,4-15H2,1-3H3
InChIKeyNGPDWZZUXGGLNN-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.33
Rot. Bonds14

About [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate

[2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate (PubChem CID 162911237) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
PubChem CID162911237
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name[2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
SMILESCCCCCCCCCCC1CC(CC(COC(C)=O)OC(C)=O)C(=O)O1
InChIInChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h18-20H,4-15H2,1-3H3
InChIKeyNGPDWZZUXGGLNN-UHFFFAOYSA-N
XLogP4.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.33
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate (CID 162911237) is [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate is CCCCCCCCCCC1CC(CC(COC(C)=O)OC(C)=O)C(=O)O1.
What is the InChIKey of [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate?
The InChIKey is NGPDWZZUXGGLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h18-20H,4-15H2,1-3H3.
What are the key properties of [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate?
[2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate has a molecular weight of 384.51 g/mol, XLogP of 4.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate is sourced from PubChem (CID 162911237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).