2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate

C41H80N2O7 — CID 176872774

IUPAC2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCC)C(=O)C(CO)NCCO
InChIInChI=1S/C41H80N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(46)49-35-32-43(41(48)38(37-45)42-31-34-44)33-36-50-40(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42,44-45H,3-37H2,1-2H3
InChIKeyVBTWRFZWIQJEGT-UHFFFAOYSA-N
MW713.10 g/mol
LogP8.81
Rot. Bonds39

About 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate

2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate (PubChem CID 176872774) has the molecular formula C41H80N2O7 and a molecular weight of 713.10 g/mol. Its IUPAC name is 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate.

Molecular Properties

Compound Name2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate
PubChem CID176872774
Molecular FormulaC41H80N2O7
Molecular Weight713.10 g/mol
Exact Mass712.60
IUPAC Name2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCC)C(=O)C(CO)NCCO
InChIInChI=1S/C41H80N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(46)49-35-32-43(41(48)38(37-45)42-31-34-44)33-36-50-40(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42,44-45H,3-37H2,1-2H3
InChIKeyVBTWRFZWIQJEGT-UHFFFAOYSA-N
XLogP8.81
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.10
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate
CID 176872718
2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate
CID 176872803
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride
CID 87147374
nonyl 9-(2-hydroxyethylamino)nonanoate
CID 164552720
heptyl 6-(2-hydroxyethylamino)hexanoate
CID 129286369
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653
ethane-1,2-diol;propyl octadecanoate
CID 87479973
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate?
The IUPAC name of 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate (CID 176872774) is 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate.
What is the SMILES notation for 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate?
The canonical SMILES for 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCC)C(=O)C(CO)NCCO.
What is the InChIKey of 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate?
The InChIKey is VBTWRFZWIQJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(46)49-35-32-43(41(48)38(37-45)42-31-34-44)33-36-50-40(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42,44-45H,3-37H2,1-2H3.
What are the key properties of 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate?
2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate has a molecular weight of 713.10 g/mol, XLogP of 8.81, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate is sourced from PubChem (CID 176872774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).