2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate

C18H31NO9 — CID 20654308

IUPAC2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
SMILESCCCOCCOCCNC(=O)CCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H31NO9/c1-4-8-24-10-11-25-9-7-19-17(22)5-6-18(23)27-13-16(28-15(3)21)12-26-14(2)20/h16H,4-13H2,1-3H3,(H,19,22)
InChIKeyRFJIZUFVRIMFMR-UHFFFAOYSA-N
MW405.44 g/mol
LogP0.36
Rot. Bonds16

About 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate

2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate (PubChem CID 20654308) has the molecular formula C18H31NO9 and a molecular weight of 405.44 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
PubChem CID20654308
Molecular FormulaC18H31NO9
Molecular Weight405.44 g/mol
Exact Mass405.20
IUPAC Name2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
SMILESCCCOCCOCCNC(=O)CCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H31NO9/c1-4-8-24-10-11-25-9-7-19-17(22)5-6-18(23)27-13-16(28-15(3)21)12-26-14(2)20/h16H,4-13H2,1-3H3,(H,19,22)
InChIKeyRFJIZUFVRIMFMR-UHFFFAOYSA-N
XLogP0.36
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 50.36
H-Bond Donors ≤ 51
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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Related Compounds

CID 90165985
CID 90165985
CID 59127027
CID 59127027
CID 580968
CID 580968
CID 581034
CID 581034
CID 581089
CID 581089
CID 581116
CID 581116
CID 581117
CID 581117
CID 20654296
CID 20654296
CID 23535301
CID 23535301
CID 57661744
CID 57661744
CID 57661745
CID 57661745
CID 57809536
CID 57809536

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?
The IUPAC name of 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate (CID 20654308) is 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate.
What is the SMILES notation for 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?
The canonical SMILES for 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate is CCCOCCOCCNC(=O)CCC(=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?
The InChIKey is RFJIZUFVRIMFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO9/c1-4-8-24-10-11-25-9-7-19-17(22)5-6-18(23)27-13-16(28-15(3)21)12-26-14(2)20/h16H,4-13H2,1-3H3,(H,19,22).
What are the key properties of 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?
2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate has a molecular weight of 405.44 g/mol, XLogP of 0.36, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate is sourced from PubChem (CID 20654308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).