bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid

C28H58N2O10 — CID 6455059

IUPACbis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/C16H28O4.2C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;2*8-4-1-7(2-5-9)3-6-10/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);2*8-10H,1-6H2/b12-11+;;
InChIKeyZATZBEFPTDZRTF-YHPRVSEPSA-N
MW582.78 g/mol
LogP0.78
Rot. Bonds25

About bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid

bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid (PubChem CID 6455059) has the molecular formula C28H58N2O10 and a molecular weight of 582.78 g/mol. Its IUPAC name is bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid.

Molecular Properties

Compound Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
PubChem CID6455059
Molecular FormulaC28H58N2O10
Molecular Weight582.78 g/mol
Exact Mass582.41
IUPAC Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/C16H28O4.2C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;2*8-4-1-7(2-5-9)3-6-10/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);2*8-10H,1-6H2/b12-11+;;
InChIKeyZATZBEFPTDZRTF-YHPRVSEPSA-N
XLogP0.78
TPSA202.46 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 50.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
butane-1,1-diol;2-dodec-1-enylbutanedioic acid
CID 174804232
2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid
CID 141484955
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543

Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid?
The IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid (CID 6455059) is bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid.
What is the SMILES notation for bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid?
The canonical SMILES for bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid is CCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.OCCN(CCO)CCO.OCCN(CCO)CCO.
What is the InChIKey of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid?
The InChIKey is ZATZBEFPTDZRTF-YHPRVSEPSA-N. The full InChI is InChI=1S/C16H28O4.2C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;2*8-4-1-7(2-5-9)3-6-10/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);2*8-10H,1-6H2/b12-11+;;.
What are the key properties of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid?
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid has a molecular weight of 582.78 g/mol, XLogP of 0.78, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid is sourced from PubChem (CID 6455059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).