2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate

C58H114N2O7 — CID 171658874

IUPAC2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
SMILESCCCCCCCCC(=O)N(CCCCN(C)C)C(COCCCCCCCC(=O)OCC(CCCC)CCCCCC)COCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C58H114N2O7/c1-8-13-18-21-24-31-42-56(61)60(46-35-34-45-59(6)7)55(51-64-47-36-27-22-25-32-43-57(62)66-49-53(38-16-11-4)40-29-19-14-9-2)52-65-48-37-28-23-26-33-44-58(63)67-50-54(39-17-12-5)41-30-20-15-10-3/h53-55H,8-52H2,1-7H3
InChIKeyZEBNITWFASHABI-UHFFFAOYSA-N
MW951.56 g/mol
LogP15.63
Rot. Bonds53

About 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate

2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate (PubChem CID 171658874) has the molecular formula C58H114N2O7 and a molecular weight of 951.56 g/mol. Its IUPAC name is 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate.

Molecular Properties

Compound Name2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
PubChem CID171658874
Molecular FormulaC58H114N2O7
Molecular Weight951.56 g/mol
Exact Mass950.86
IUPAC Name2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
SMILESCCCCCCCCC(=O)N(CCCCN(C)C)C(COCCCCCCCC(=O)OCC(CCCC)CCCCCC)COCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C58H114N2O7/c1-8-13-18-21-24-31-42-56(61)60(46-35-34-45-59(6)7)55(51-64-47-36-27-22-25-32-43-57(62)66-49-53(38-16-11-4)40-29-19-14-9-2)52-65-48-37-28-23-26-33-44-58(63)67-50-54(39-17-12-5)41-30-20-15-10-3/h53-55H,8-52H2,1-7H3
InChIKeyZEBNITWFASHABI-UHFFFAOYSA-N
XLogP15.63
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.56
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate with MolForge

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Related Compounds

bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate?
The IUPAC name of 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate (CID 171658874) is 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate.
What is the SMILES notation for 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate?
The canonical SMILES for 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate is CCCCCCCCC(=O)N(CCCCN(C)C)C(COCCCCCCCC(=O)OCC(CCCC)CCCCCC)COCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate?
The InChIKey is ZEBNITWFASHABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114N2O7/c1-8-13-18-21-24-31-42-56(61)60(46-35-34-45-59(6)7)55(51-64-47-36-27-22-25-32-43-57(62)66-49-53(38-16-11-4)40-29-19-14-9-2)52-65-48-37-28-23-26-33-44-58(63)67-50-54(39-17-12-5)41-30-20-15-10-3/h53-55H,8-52H2,1-7H3.
What are the key properties of 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate?
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate has a molecular weight of 951.56 g/mol, XLogP of 15.63, 53 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate is sourced from PubChem (CID 171658874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).