2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate

C53H105NO5 — CID 170023131

IUPAC2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
SMILESCCCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H105NO5/c1-5-9-13-17-20-21-24-31-41-50(38-28-16-12-8-4)48-59-53(57)43-33-27-35-45-54(46-36-37-47-55)44-34-26-25-32-42-52(56)58-49-51(39-29-22-18-14-10-6-2)40-30-23-19-15-11-7-3/h50-51,55H,5-49H2,1-4H3
InChIKeyLYMSSZZRNYRYFE-UHFFFAOYSA-N
MW836.42 g/mol
LogP15.89
Rot. Bonds49

About 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate

2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate (PubChem CID 170023131) has the molecular formula C53H105NO5 and a molecular weight of 836.42 g/mol. Its IUPAC name is 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate.

Molecular Properties

Compound Name2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
PubChem CID170023131
Molecular FormulaC53H105NO5
Molecular Weight836.42 g/mol
Exact Mass835.80
IUPAC Name2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
SMILESCCCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H105NO5/c1-5-9-13-17-20-21-24-31-41-50(38-28-16-12-8-4)48-59-53(57)43-33-27-35-45-54(46-36-37-47-55)44-34-26-25-32-42-52(56)58-49-51(39-29-22-18-14-10-6-2)40-30-23-19-15-11-7-3/h50-51,55H,5-49H2,1-4H3
InChIKeyLYMSSZZRNYRYFE-UHFFFAOYSA-N
XLogP15.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.42
LogP ≤ 515.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate with MolForge

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Related Compounds

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
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 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
CID 176689604
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
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-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?
The IUPAC name of 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate (CID 170023131) is 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate.
What is the SMILES notation for 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?
The canonical SMILES for 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate is CCCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?
The InChIKey is LYMSSZZRNYRYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105NO5/c1-5-9-13-17-20-21-24-31-41-50(38-28-16-12-8-4)48-59-53(57)43-33-27-35-45-54(46-36-37-47-55)44-34-26-25-32-42-52(56)58-49-51(39-29-22-18-14-10-6-2)40-30-23-19-15-11-7-3/h50-51,55H,5-49H2,1-4H3.
What are the key properties of 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate has a molecular weight of 836.42 g/mol, XLogP of 15.89, 49 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate is sourced from PubChem (CID 170023131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).