2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate

C40H79NO4 — CID 166826125

IUPAC2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCCN(CCCCO)CCCCCCCCCC=O
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-17-23-31-39(30-22-8-6-4-2)38-45-40(44)32-24-18-13-12-15-20-26-34-41(35-27-29-37-43)33-25-19-14-10-11-16-21-28-36-42/h36,39,43H,3-35,37-38H2,1-2H3
InChIKeyPATLORAPFJGHMR-UHFFFAOYSA-N
MW638.08 g/mol
LogP11.38
Rot. Bonds38

About 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate

2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate (PubChem CID 166826125) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate.

Molecular Properties

Compound Name2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
PubChem CID166826125
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Name2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCCN(CCCCO)CCCCCCCCCC=O
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-17-23-31-39(30-22-8-6-4-2)38-45-40(44)32-24-18-13-12-15-20-26-34-41(35-27-29-37-43)33-25-19-14-10-11-16-21-28-36-42/h36,39,43H,3-35,37-38H2,1-2H3
InChIKeyPATLORAPFJGHMR-UHFFFAOYSA-N
XLogP11.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
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
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
CID 169121769
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate?
The IUPAC name of 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate (CID 166826125) is 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate.
What is the SMILES notation for 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate?
The canonical SMILES for 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCCN(CCCCO)CCCCCCCCCC=O.
What is the InChIKey of 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate?
The InChIKey is PATLORAPFJGHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO4/c1-3-5-7-9-17-23-31-39(30-22-8-6-4-2)38-45-40(44)32-24-18-13-12-15-20-26-34-41(35-27-29-37-43)33-25-19-14-10-11-16-21-28-36-42/h36,39,43H,3-35,37-38H2,1-2H3.
What are the key properties of 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate?
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate has a molecular weight of 638.08 g/mol, XLogP of 11.38, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate is sourced from PubChem (CID 166826125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).