3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate

C48H95NO6 — CID 171564287

IUPAC3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCC(O)CN(CCCCCO)CCCCCCC(=O)OC(CCC(CC)CCCC)CC(C)C
InChIInChI=1S/C48H95NO6/c1-7-11-14-15-20-29-44(28-19-12-8-2)35-39-54-47(52)31-23-22-30-45(51)41-49(37-25-18-26-38-50)36-24-17-16-21-32-48(53)55-46(40-42(5)6)34-33-43(10-4)27-13-9-3/h42-46,50-51H,7-41H2,1-6H3
InChIKeyAOPKOGANUOVMGH-UHFFFAOYSA-N
MW782.29 g/mol
LogP12.77
Rot. Bonds42

About 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate

3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate (PubChem CID 171564287) has the molecular formula C48H95NO6 and a molecular weight of 782.29 g/mol. Its IUPAC name is 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate.

Molecular Properties

Compound Name3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
PubChem CID171564287
Molecular FormulaC48H95NO6
Molecular Weight782.29 g/mol
Exact Mass781.72
IUPAC Name3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCC(O)CN(CCCCCO)CCCCCCC(=O)OC(CCC(CC)CCCC)CC(C)C
InChIInChI=1S/C48H95NO6/c1-7-11-14-15-20-29-44(28-19-12-8-2)35-39-54-47(52)31-23-22-30-45(51)41-49(37-25-18-26-38-50)36-24-17-16-21-32-48(53)55-46(40-42(5)6)34-33-43(10-4)27-13-9-3/h42-46,50-51H,7-41H2,1-6H3
InChIKeyAOPKOGANUOVMGH-UHFFFAOYSA-N
XLogP12.77
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.29
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171564472
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
CID 176869639
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate
CID 171564243

Frequently Asked Questions

What is the IUPAC name of 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate?
The IUPAC name of 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate (CID 171564287) is 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate.
What is the SMILES notation for 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate?
The canonical SMILES for 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate is CCCCCCCC(CCCCC)CCOC(=O)CCCCC(O)CN(CCCCCO)CCCCCCC(=O)OC(CCC(CC)CCCC)CC(C)C.
What is the InChIKey of 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate?
The InChIKey is AOPKOGANUOVMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO6/c1-7-11-14-15-20-29-44(28-19-12-8-2)35-39-54-47(52)31-23-22-30-45(51)41-49(37-25-18-26-38-50)36-24-17-16-21-32-48(53)55-46(40-42(5)6)34-33-43(10-4)27-13-9-3/h42-46,50-51H,7-41H2,1-6H3.
What are the key properties of 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate?
3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate has a molecular weight of 782.29 g/mol, XLogP of 12.77, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate is sourced from PubChem (CID 171564287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).