2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate

C30H61NO3 — CID 176950454

IUPAC2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)COCCNCCOC(=O)C(CCCCC)CCCCCC
InChIInChI=1S/C30H61NO3/c1-5-9-13-17-20-28(19-15-11-7-3)27-33-25-23-31-24-26-34-30(32)29(21-16-12-8-4)22-18-14-10-6-2/h28-29,31H,5-27H2,1-4H3
InChIKeyDRZGNOMGODHPCQ-UHFFFAOYSA-N
MW483.82 g/mol
LogP8.47
Rot. Bonds27

About 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate

2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate (PubChem CID 176950454) has the molecular formula C30H61NO3 and a molecular weight of 483.82 g/mol. Its IUPAC name is 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate.

Molecular Properties

Compound Name2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate
PubChem CID176950454
Molecular FormulaC30H61NO3
Molecular Weight483.82 g/mol
Exact Mass483.47
IUPAC Name2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)COCCNCCOC(=O)C(CCCCC)CCCCCC
InChIInChI=1S/C30H61NO3/c1-5-9-13-17-20-28(19-15-11-7-3)27-33-25-23-31-24-26-34-30(32)29(21-16-12-8-4)22-18-14-10-6-2/h28-29,31H,5-27H2,1-4H3
InChIKeyDRZGNOMGODHPCQ-UHFFFAOYSA-N
XLogP8.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.82
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
CID 153367784
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439
12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
CID 170760608
6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 155599657

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate?
The IUPAC name of 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate (CID 176950454) is 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate.
What is the SMILES notation for 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate?
The canonical SMILES for 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate is CCCCCCC(CCCCC)COCCNCCOC(=O)C(CCCCC)CCCCCC.
What is the InChIKey of 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate?
The InChIKey is DRZGNOMGODHPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO3/c1-5-9-13-17-20-28(19-15-11-7-3)27-33-25-23-31-24-26-34-30(32)29(21-16-12-8-4)22-18-14-10-6-2/h28-29,31H,5-27H2,1-4H3.
What are the key properties of 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate?
2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate has a molecular weight of 483.82 g/mol, XLogP of 8.47, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate is sourced from PubChem (CID 176950454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).