propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate

C27H48O9 — CID 10907402

IUPACpropyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate
SMILESCCCOC(=O)CCCCC1OC(CCCCC(=O)OCCC)OC(CCCCC(=O)OCCC)O1
InChIInChI=1S/C27H48O9/c1-4-19-31-22(28)13-7-10-16-25-34-26(17-11-8-14-23(29)32-20-5-2)36-27(35-25)18-12-9-15-24(30)33-21-6-3/h25-27H,4-21H2,1-3H3
InChIKeyQEISTDUZCGVFFE-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.57
Rot. Bonds21

About propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate

propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate (PubChem CID 10907402) has the molecular formula C27H48O9 and a molecular weight of 516.67 g/mol. Its IUPAC name is propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate.

Molecular Properties

Compound Namepropyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate
PubChem CID10907402
Molecular FormulaC27H48O9
Molecular Weight516.67 g/mol
Exact Mass516.33
IUPAC Namepropyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate
SMILESCCCOC(=O)CCCCC1OC(CCCCC(=O)OCCC)OC(CCCCC(=O)OCCC)O1
InChIInChI=1S/C27H48O9/c1-4-19-31-22(28)13-7-10-16-25-34-26(17-11-8-14-23(29)32-20-5-2)36-27(35-25)18-12-9-15-24(30)33-21-6-3/h25-27H,4-21H2,1-3H3
InChIKeyQEISTDUZCGVFFE-UHFFFAOYSA-N
XLogP5.57
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate?
The IUPAC name of propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate (CID 10907402) is propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate.
What is the SMILES notation for propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate?
The canonical SMILES for propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate is CCCOC(=O)CCCCC1OC(CCCCC(=O)OCCC)OC(CCCCC(=O)OCCC)O1.
What is the InChIKey of propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate?
The InChIKey is QEISTDUZCGVFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O9/c1-4-19-31-22(28)13-7-10-16-25-34-26(17-11-8-14-23(29)32-20-5-2)36-27(35-25)18-12-9-15-24(30)33-21-6-3/h25-27H,4-21H2,1-3H3.
What are the key properties of propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate?
propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate has a molecular weight of 516.67 g/mol, XLogP of 5.57, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[4,6-bis(5-oxo-5-propoxypentyl)-1,3,5-trioxan-2-yl]pentanoate is sourced from PubChem (CID 10907402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).