3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C48H93NO5 — CID 177221731

IUPAC3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCC1CC(OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCC1CCCCC
InChIInChI=1S/C48H93NO5/c1-5-9-13-23-31-45-42-46(35-34-44(45)30-22-12-8-4)54-48(52)33-25-17-15-19-27-38-49(39-40-50)37-26-18-14-16-24-32-47(51)53-41-36-43(28-20-10-6-2)29-21-11-7-3/h43-46,50H,5-42H2,1-4H3
InChIKeySYYRVVCHVFMGCA-UHFFFAOYSA-N
MW764.27 g/mol
LogP13.55
Rot. Bonds39

About 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 177221731) has the molecular formula C48H93NO5 and a molecular weight of 764.27 g/mol. Its IUPAC name is 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID177221731
Molecular FormulaC48H93NO5
Molecular Weight764.27 g/mol
Exact Mass763.71
IUPAC Name3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCC1CC(OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCC1CCCCC
InChIInChI=1S/C48H93NO5/c1-5-9-13-23-31-45-42-46(35-34-44(45)30-22-12-8-4)54-48(52)33-25-17-15-19-27-38-49(39-40-50)37-26-18-14-16-24-32-47(51)53-41-36-43(28-20-10-6-2)29-21-11-7-3/h43-46,50H,5-42H2,1-4H3
InChIKeySYYRVVCHVFMGCA-UHFFFAOYSA-N
XLogP13.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.27
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
CID 178085117
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
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
8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid
CID 151488711
hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155239407
(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate
CID 129232936

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 177221731) is 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCC1CC(OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCC1CCCCC.
What is the InChIKey of 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is SYYRVVCHVFMGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO5/c1-5-9-13-23-31-45-42-46(35-34-44(45)30-22-12-8-4)54-48(52)33-25-17-15-19-27-38-49(39-40-50)37-26-18-14-16-24-32-47(51)53-41-36-43(28-20-10-6-2)29-21-11-7-3/h43-46,50H,5-42H2,1-4H3.
What are the key properties of 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 764.27 g/mol, XLogP of 13.55, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 177221731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).