2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate

C34H67NO4 — CID 176916994

IUPAC2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCO)CCCCCCCC=O
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-13-19-25-33(24-18-8-6-4-2)32-39-34(38)26-20-14-12-16-22-28-35(29-31-37)27-21-15-10-11-17-23-30-36/h30,33,37H,3-29,31-32H2,1-2H3
InChIKeyJWVJUWWNRSUARE-UHFFFAOYSA-N
MW553.91 g/mol
LogP9.04
Rot. Bonds32

About 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate

2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate (PubChem CID 176916994) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
PubChem CID176916994
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC Name2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCO)CCCCCCCC=O
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-13-19-25-33(24-18-8-6-4-2)32-39-34(38)26-20-14-12-16-22-28-35(29-31-37)27-21-15-10-11-17-23-30-36/h30,33,37H,3-29,31-32H2,1-2H3
InChIKeyJWVJUWWNRSUARE-UHFFFAOYSA-N
XLogP9.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 59.04
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 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate (CID 176916994) is 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCO)CCCCCCCC=O.
What is the InChIKey of 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
The InChIKey is JWVJUWWNRSUARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-3-5-7-9-13-19-25-33(24-18-8-6-4-2)32-39-34(38)26-20-14-12-16-22-28-35(29-31-37)27-21-15-10-11-17-23-30-36/h30,33,37H,3-29,31-32H2,1-2H3.
What are the key properties of 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate?
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate has a molecular weight of 553.91 g/mol, XLogP of 9.04, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 176916994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).