2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate

C40H77NO5 — CID 5181497

IUPAC2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C40H77NO5/c1-4-7-10-13-16-19-22-25-28-31-38(42)41(34-36-45-39(43)32-29-26-23-20-17-14-11-8-5-2)35-37-46-40(44)33-30-27-24-21-18-15-12-9-6-3/h4-37H2,1-3H3
InChIKeyOHGIKYNYMQWJRT-UHFFFAOYSA-N
MW652.06 g/mol
LogP11.66
Rot. Bonds36

About 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate

2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate (PubChem CID 5181497) has the molecular formula C40H77NO5 and a molecular weight of 652.06 g/mol. Its IUPAC name is 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate.

Molecular Properties

Compound Name2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
PubChem CID5181497
Molecular FormulaC40H77NO5
Molecular Weight652.06 g/mol
Exact Mass651.58
IUPAC Name2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C40H77NO5/c1-4-7-10-13-16-19-22-25-28-31-38(42)41(34-36-45-39(43)32-29-26-23-20-17-14-11-8-5-2)35-37-46-40(44)33-30-27-24-21-18-15-12-9-6-3/h4-37H2,1-3H3
InChIKeyOHGIKYNYMQWJRT-UHFFFAOYSA-N
XLogP11.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.06
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 105818
Dipalmitoylethyl dimonium chloride
CID 3024757
Octadecanoic acid, 2-[(1-oxooctadecyl)amino]ethyl ester
CID 84377
Diethylaminoethyl stearate
CID 18512
2-((2-Hydroxyethyl)octadecylamino)ethyl stearate
CID 104214
Tris(beta-stearatoethyl)amine
CID 18146
tert-butyl (5R)-5-methyl-14-oxo-1-oxa-4-azacyclotetradecane-4-carboxylate
CID 44142959
2-(Diethylamino)ethyl laurate
CID 85269
Diethanolamine distearate stearamide
CID 6452413
Calcium ionophore
CID 2511
Octadecanoic acid, (octadecylimino)di-2,1-ethanediyl ester
CID 54459451
trans-ditert-butyl (5R,19R)-5,19-dimethyl-14,28-dioxo-1,15-dioxa-4,18-diazacyclooctacosane-4,18-dicarboxylate
CID 44202066

Frequently Asked Questions

What is the IUPAC name of 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The IUPAC name of 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate (CID 5181497) is 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate.
What is the SMILES notation for 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The canonical SMILES for 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCC.
What is the InChIKey of 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The InChIKey is OHGIKYNYMQWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77NO5/c1-4-7-10-13-16-19-22-25-28-31-38(42)41(34-36-45-39(43)32-29-26-23-20-17-14-11-8-5-2)35-37-46-40(44)33-30-27-24-21-18-15-12-9-6-3/h4-37H2,1-3H3.
What are the key properties of 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate has a molecular weight of 652.06 g/mol, XLogP of 11.66, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate is sourced from PubChem (CID 5181497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).