3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate

C37H71NO5 — CID 178085117

IUPAC3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC1CCC(C)C1
InChIInChI=1S/C37H71NO5/c1-4-6-14-20-34(21-15-7-5-2)26-31-42-36(40)22-16-10-8-12-18-27-38(29-30-39)28-19-13-9-11-17-23-37(41)43-35-25-24-33(3)32-35/h33-35,39H,4-32H2,1-3H3
InChIKeyWVRUDRALTBCWJA-UHFFFAOYSA-N
MW609.98 g/mol
LogP9.40
Rot. Bonds30

About 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate

3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate (PubChem CID 178085117) has the molecular formula C37H71NO5 and a molecular weight of 609.98 g/mol. Its IUPAC name is 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
PubChem CID178085117
Molecular FormulaC37H71NO5
Molecular Weight609.98 g/mol
Exact Mass609.53
IUPAC Name3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC1CCC(C)C1
InChIInChI=1S/C37H71NO5/c1-4-6-14-20-34(21-15-7-5-2)26-31-42-36(40)22-16-10-8-12-18-27-38(29-30-39)28-19-13-9-11-17-23-37(41)43-35-25-24-33(3)32-35/h33-35,39H,4-32H2,1-3H3
InChIKeyWVRUDRALTBCWJA-UHFFFAOYSA-N
XLogP9.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 59.40
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-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 177221731
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
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
hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278487
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate?
The IUPAC name of 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate (CID 178085117) is 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC1CCC(C)C1.
What is the InChIKey of 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate?
The InChIKey is WVRUDRALTBCWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO5/c1-4-6-14-20-34(21-15-7-5-2)26-31-42-36(40)22-16-10-8-12-18-27-38(29-30-39)28-19-13-9-11-17-23-37(41)43-35-25-24-33(3)32-35/h33-35,39H,4-32H2,1-3H3.
What are the key properties of 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate?
3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate has a molecular weight of 609.98 g/mol, XLogP of 9.40, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 178085117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).