2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate

C58H113NO4 — CID 169107759

IUPAC2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate
SMILESCCCCCCCCCCC(CCCCC=CC(=O)OCC(CCCCCC)CCCCCCCC)NCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C58H113NO4/c1-6-11-16-21-24-25-29-38-47-56(48-39-31-32-41-50-58(61)63-53-55(44-35-20-15-10-5)46-37-28-23-18-13-8-3)59-51-42-33-26-30-40-49-57(60)62-52-54(43-34-19-14-9-4)45-36-27-22-17-12-7-2/h41,50,54-56,59H,6-40,42-49,51-53H2,1-5H3
InChIKeyRWNYXHBTZVYCSP-UHFFFAOYSA-N
MW888.54 g/mol
LogP18.69
Rot. Bonds52

About 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate (PubChem CID 169107759) has the molecular formula C58H113NO4 and a molecular weight of 888.54 g/mol. Its IUPAC name is 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate
PubChem CID169107759
Molecular FormulaC58H113NO4
Molecular Weight888.54 g/mol
Exact Mass887.87
IUPAC Name2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate
SMILESCCCCCCCCCCC(CCCCC=CC(=O)OCC(CCCCCC)CCCCCCCC)NCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C58H113NO4/c1-6-11-16-21-24-25-29-38-47-56(48-39-31-32-41-50-58(61)63-53-55(44-35-20-15-10-5)46-37-28-23-18-13-8-3)59-51-42-33-26-30-40-49-57(60)62-52-54(43-34-19-14-9-4)45-36-27-22-17-12-7-2/h41,50,54-56,59H,6-40,42-49,51-53H2,1-5H3
InChIKeyRWNYXHBTZVYCSP-UHFFFAOYSA-N
XLogP18.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.54
LogP ≤ 518.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate with MolForge

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Related Compounds

bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
CID 142531444
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
CID 167279622
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate?
The IUPAC name of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate (CID 169107759) is 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate.
What is the SMILES notation for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate?
The canonical SMILES for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate is CCCCCCCCCCC(CCCCC=CC(=O)OCC(CCCCCC)CCCCCCCC)NCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate?
The InChIKey is RWNYXHBTZVYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H113NO4/c1-6-11-16-21-24-25-29-38-47-56(48-39-31-32-41-50-58(61)63-53-55(44-35-20-15-10-5)46-37-28-23-18-13-8-3)59-51-42-33-26-30-40-49-57(60)62-52-54(43-34-19-14-9-4)45-36-27-22-17-12-7-2/h41,50,54-56,59H,6-40,42-49,51-53H2,1-5H3.
What are the key properties of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate?
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate has a molecular weight of 888.54 g/mol, XLogP of 18.69, 52 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate is sourced from PubChem (CID 169107759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).