2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate

C49H95NO5 — CID 167600625

IUPAC2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
SMILESCCCCCCCC(=O)CCCCCN(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C49H95NO5/c1-6-11-16-19-25-36-47(51)37-26-20-29-40-50(41-30-21-27-38-48(52)54-43-45(32-14-9-4)34-23-17-12-7-2)42-31-22-28-39-49(53)55-44-46(33-15-10-5)35-24-18-13-8-3/h45-46H,6-44H2,1-5H3
InChIKeyJRJHMIWEUNRGEW-UHFFFAOYSA-N
MW778.30 g/mol
LogP14.54
Rot. Bonds44

About 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate

2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate (PubChem CID 167600625) has the molecular formula C49H95NO5 and a molecular weight of 778.30 g/mol. Its IUPAC name is 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate.

Molecular Properties

Compound Name2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
PubChem CID167600625
Molecular FormulaC49H95NO5
Molecular Weight778.30 g/mol
Exact Mass777.72
IUPAC Name2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
SMILESCCCCCCCC(=O)CCCCCN(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C49H95NO5/c1-6-11-16-19-25-36-47(51)37-26-20-29-40-50(41-30-21-27-38-48(52)54-43-45(32-14-9-4)34-23-17-12-7-2)42-31-22-28-39-49(53)55-44-46(33-15-10-5)35-24-18-13-8-3/h45-46H,6-44H2,1-5H3
InChIKeyJRJHMIWEUNRGEW-UHFFFAOYSA-N
XLogP14.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.30
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate with MolForge

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Related Compounds

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
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-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-butyloctyl 8-bromooctanoate
CID 129071902
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate?
The IUPAC name of 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate (CID 167600625) is 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate.
What is the SMILES notation for 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate?
The canonical SMILES for 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate is CCCCCCCC(=O)CCCCCN(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate?
The InChIKey is JRJHMIWEUNRGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO5/c1-6-11-16-19-25-36-47(51)37-26-20-29-40-50(41-30-21-27-38-48(52)54-43-45(32-14-9-4)34-23-17-12-7-2)42-31-22-28-39-49(53)55-44-46(33-15-10-5)35-24-18-13-8-3/h45-46H,6-44H2,1-5H3.
What are the key properties of 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate?
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate has a molecular weight of 778.30 g/mol, XLogP of 14.54, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate is sourced from PubChem (CID 167600625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).