pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate

C26H49NO6 — CID 13007527

IUPACpentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCN(CCOC(C)=O)CCOC(C)=O
InChIInChI=1S/C26H49NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-26(30)17-18-27(19-22-31-24(2)28)20-23-32-25(3)29/h4-23H2,1-3H3
InChIKeyDXZFRMYSRVDRFT-UHFFFAOYSA-N
MW471.68 g/mol
LogP5.44
Rot. Bonds23

About pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate

pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate (PubChem CID 13007527) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate.

Molecular Properties

Compound Namepentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
PubChem CID13007527
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Namepentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCN(CCOC(C)=O)CCOC(C)=O
InChIInChI=1S/C26H49NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-26(30)17-18-27(19-22-31-24(2)28)20-23-32-25(3)29/h4-23H2,1-3H3
InChIKeyDXZFRMYSRVDRFT-UHFFFAOYSA-N
XLogP5.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate
CID 23544954
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
nonyl 8-[2-acetyloxyethyl(7,7-dioctoxyheptyl)amino]octanoate;nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 163941873

Frequently Asked Questions

What is the IUPAC name of pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate?
The IUPAC name of pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate (CID 13007527) is pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate.
What is the SMILES notation for pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate?
The canonical SMILES for pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate is CCCCCCCCCCCCCCCOC(=O)CCN(CCOC(C)=O)CCOC(C)=O.
What is the InChIKey of pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate?
The InChIKey is DXZFRMYSRVDRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-26(30)17-18-27(19-22-31-24(2)28)20-23-32-25(3)29/h4-23H2,1-3H3.
What are the key properties of pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate?
pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate has a molecular weight of 471.68 g/mol, XLogP of 5.44, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate is sourced from PubChem (CID 13007527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).