4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate

C26H47NO6 — CID 88974314

IUPAC4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate
SMILESCCCCCCCCC(CCCCCCCCC(N)=O)COC(=O)CCC(=O)OCC1CO1
InChIInChI=1S/C26H47NO6/c1-2-3-4-5-8-11-14-22(15-12-9-6-7-10-13-16-24(27)28)19-32-25(29)17-18-26(30)33-21-23-20-31-23/h22-23H,2-21H2,1H3,(H2,27,28)
InChIKeyWKTNSYBEWJXTHR-UHFFFAOYSA-N
MW469.66 g/mol
LogP5.22
Rot. Bonds23

About 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate

4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate (PubChem CID 88974314) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate
PubChem CID88974314
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate
SMILESCCCCCCCCC(CCCCCCCCC(N)=O)COC(=O)CCC(=O)OCC1CO1
InChIInChI=1S/C26H47NO6/c1-2-3-4-5-8-11-14-22(15-12-9-6-7-10-13-16-24(27)28)19-32-25(29)17-18-26(30)33-21-23-20-31-23/h22-23H,2-21H2,1H3,(H2,27,28)
InChIKeyWKTNSYBEWJXTHR-UHFFFAOYSA-N
XLogP5.22
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
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CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
2-hexyldecyl 8-aminooctadecanoate
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CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
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CID 71587273

Frequently Asked Questions

What is the IUPAC name of 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate?
The IUPAC name of 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate (CID 88974314) is 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate?
The canonical SMILES for 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate is CCCCCCCCC(CCCCCCCCC(N)=O)COC(=O)CCC(=O)OCC1CO1.
What is the InChIKey of 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate?
The InChIKey is WKTNSYBEWJXTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO6/c1-2-3-4-5-8-11-14-22(15-12-9-6-7-10-13-16-24(27)28)19-32-25(29)17-18-26(30)33-21-23-20-31-23/h22-23H,2-21H2,1H3,(H2,27,28).
What are the key properties of 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate?
4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate has a molecular weight of 469.66 g/mol, XLogP of 5.22, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate is sourced from PubChem (CID 88974314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).