[2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate

C21H32O11 — CID 3625608

IUPAC[2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate
SMILESCCC(=O)OCC(OC(=O)CC)C1OC(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C21H32O11/c1-6-13(22)27-11-12(28-14(23)7-2)18-19(29-15(24)8-3)20(30-16(25)9-4)21(32-18)31-17(26)10-5/h12,18-21H,6-11H2,1-5H3
InChIKeyFXRJPQKYPCUCSK-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.58
Rot. Bonds12

About [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate

[2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate (PubChem CID 3625608) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate.

Molecular Properties

Compound Name[2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate
PubChem CID3625608
Molecular FormulaC21H32O11
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name[2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate
SMILESCCC(=O)OCC(OC(=O)CC)C1OC(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C21H32O11/c1-6-13(22)27-11-12(28-14(23)7-2)18-19(29-15(24)8-3)20(30-16(25)9-4)21(32-18)31-17(26)10-5/h12,18-21H,6-11H2,1-5H3
InChIKeyFXRJPQKYPCUCSK-UHFFFAOYSA-N
XLogP1.58
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate?
The IUPAC name of [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate (CID 3625608) is [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate.
What is the SMILES notation for [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate?
The canonical SMILES for [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate is CCC(=O)OCC(OC(=O)CC)C1OC(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC.
What is the InChIKey of [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate?
The InChIKey is FXRJPQKYPCUCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O11/c1-6-13(22)27-11-12(28-14(23)7-2)18-19(29-15(24)8-3)20(30-16(25)9-4)21(32-18)31-17(26)10-5/h12,18-21H,6-11H2,1-5H3.
What are the key properties of [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate?
[2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate has a molecular weight of 460.48 g/mol, XLogP of 1.58, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propanoyloxy-2-[3,4,5-tri(propanoyloxy)oxolan-2-yl]ethyl] propanoate is sourced from PubChem (CID 3625608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).