2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate

C52H103NO5 — CID 170079830

IUPAC2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC
InChIInChI=1S/C52H103NO5/c1-5-9-13-17-21-29-39-49(37-27-15-11-7-3)47-57-51(55)41-31-23-19-25-33-43-53(45-35-36-46-54)44-34-26-20-24-32-42-52(56)58-48-50(38-28-16-12-8-4)40-30-22-18-14-10-6-2/h49-50,54H,5-48H2,1-4H3/t49-,50?/m0/s1
InChIKeyRUNMZEGRZDCEGU-OKFYPZDCSA-N
MW822.40 g/mol
LogP15.50
Rot. Bonds48

About 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate

2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate (PubChem CID 170079830) has the molecular formula C52H103NO5 and a molecular weight of 822.40 g/mol. Its IUPAC name is 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
PubChem CID170079830
Molecular FormulaC52H103NO5
Molecular Weight822.40 g/mol
Exact Mass821.78
IUPAC Name2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC
InChIInChI=1S/C52H103NO5/c1-5-9-13-17-21-29-39-49(37-27-15-11-7-3)47-57-51(55)41-31-23-19-25-33-43-53(45-35-36-46-54)44-34-26-20-24-32-42-52(56)58-48-50(38-28-16-12-8-4)40-30-22-18-14-10-6-2/h49-50,54H,5-48H2,1-4H3/t49-,50?/m0/s1
InChIKeyRUNMZEGRZDCEGU-OKFYPZDCSA-N
XLogP15.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.40
LogP ≤ 515.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate with MolForge

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Related Compounds

2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
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-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate (CID 170079830) is 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
The InChIKey is RUNMZEGRZDCEGU-OKFYPZDCSA-N. The full InChI is InChI=1S/C52H103NO5/c1-5-9-13-17-21-29-39-49(37-27-15-11-7-3)47-57-51(55)41-31-23-19-25-33-43-53(45-35-36-46-54)44-34-26-20-24-32-42-52(56)58-48-50(38-28-16-12-8-4)40-30-22-18-14-10-6-2/h49-50,54H,5-48H2,1-4H3/t49-,50?/m0/s1.
What are the key properties of 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate has a molecular weight of 822.40 g/mol, XLogP of 15.50, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate is sourced from PubChem (CID 170079830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).