4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate

C16H31NO5 — CID 58725677

IUPAC4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate
SMILESCCC(=O)OCCCCOC(=O)CCN(CC)CCCCO
InChIInChI=1S/C16H31NO5/c1-3-15(19)21-13-7-8-14-22-16(20)9-11-17(4-2)10-5-6-12-18/h18H,3-14H2,1-2H3
InChIKeyRZDWTAVIGCWQSQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.75
Rot. Bonds14

About 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate

4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate (PubChem CID 58725677) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate.

Molecular Properties

Compound Name4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate
PubChem CID58725677
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate
SMILESCCC(=O)OCCCCOC(=O)CCN(CC)CCCCO
InChIInChI=1S/C16H31NO5/c1-3-15(19)21-13-7-8-14-22-16(20)9-11-17(4-2)10-5-6-12-18/h18H,3-14H2,1-2H3
InChIKeyRZDWTAVIGCWQSQ-UHFFFAOYSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate?
The IUPAC name of 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate (CID 58725677) is 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate.
What is the SMILES notation for 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate?
The canonical SMILES for 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate is CCC(=O)OCCCCOC(=O)CCN(CC)CCCCO.
What is the InChIKey of 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate?
The InChIKey is RZDWTAVIGCWQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5/c1-3-15(19)21-13-7-8-14-22-16(20)9-11-17(4-2)10-5-6-12-18/h18H,3-14H2,1-2H3.
What are the key properties of 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate?
4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate has a molecular weight of 317.43 g/mol, XLogP of 1.75, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoyloxybutyl 3-[ethyl(4-hydroxybutyl)amino]propanoate is sourced from PubChem (CID 58725677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).