2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate

C44H85NO5 — CID 169121769

IUPAC2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
SMILESCC/C=C/CCCCC(CCCCCC)COC(=O)CCCN(CCCCO)CCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H85NO5/c1-5-9-13-17-19-23-31-41(29-21-15-11-7-3)39-49-43(47)33-27-36-45(35-25-26-38-46)37-28-34-44(48)50-40-42(30-22-16-12-8-4)32-24-20-18-14-10-6-2/h9,13,41-42,46H,5-8,10-12,14-40H2,1-4H3/b13-9+
InChIKeyHEILVZYUODUZRR-UKTHLTGXSA-N
MW708.17 g/mol
LogP12.16
Rot. Bonds39

About 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate

2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate (PubChem CID 169121769) has the molecular formula C44H85NO5 and a molecular weight of 708.17 g/mol. Its IUPAC name is 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate.

Molecular Properties

Compound Name2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
PubChem CID169121769
Molecular FormulaC44H85NO5
Molecular Weight708.17 g/mol
Exact Mass707.64
IUPAC Name2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
SMILESCC/C=C/CCCCC(CCCCCC)COC(=O)CCCN(CCCCO)CCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H85NO5/c1-5-9-13-17-19-23-31-41(29-21-15-11-7-3)39-49-43(47)33-27-36-45(35-25-26-38-46)37-28-34-44(48)50-40-42(30-22-16-12-8-4)32-24-20-18-14-10-6-2/h9,13,41-42,46H,5-8,10-12,14-40H2,1-4H3/b13-9+
InChIKeyHEILVZYUODUZRR-UKTHLTGXSA-N
XLogP12.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.17
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate with MolForge

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Related Compounds

2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate?
The IUPAC name of 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate (CID 169121769) is 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate.
What is the SMILES notation for 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate?
The canonical SMILES for 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate is CC/C=C/CCCCC(CCCCCC)COC(=O)CCCN(CCCCO)CCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate?
The InChIKey is HEILVZYUODUZRR-UKTHLTGXSA-N. The full InChI is InChI=1S/C44H85NO5/c1-5-9-13-17-19-23-31-41(29-21-15-11-7-3)39-49-43(47)33-27-36-45(35-25-26-38-46)37-28-34-44(48)50-40-42(30-22-16-12-8-4)32-24-20-18-14-10-6-2/h9,13,41-42,46H,5-8,10-12,14-40H2,1-4H3/b13-9+.
What are the key properties of 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate?
2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate has a molecular weight of 708.17 g/mol, XLogP of 12.16, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate is sourced from PubChem (CID 169121769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).