3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate

C35H69NO4 — CID 177226760

IUPAC3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCCO)CCCCCCCCC=O
InChIInChI=1S/C35H69NO4/c1-3-5-16-24-34(25-17-6-4-2)27-33-40-35(39)26-18-12-8-10-14-20-29-36(30-21-23-32-38)28-19-13-9-7-11-15-22-31-37/h31,34,38H,3-30,32-33H2,1-2H3
InChIKeyCRXLDNIZQVMVRG-UHFFFAOYSA-N
MW567.94 g/mol
LogP9.43
Rot. Bonds33

About 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate

3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate (PubChem CID 177226760) has the molecular formula C35H69NO4 and a molecular weight of 567.94 g/mol. Its IUPAC name is 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
PubChem CID177226760
Molecular FormulaC35H69NO4
Molecular Weight567.94 g/mol
Exact Mass567.52
IUPAC Name3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCCO)CCCCCCCCC=O
InChIInChI=1S/C35H69NO4/c1-3-5-16-24-34(25-17-6-4-2)27-33-40-35(39)26-18-12-8-10-14-20-29-36(30-21-23-32-38)28-19-13-9-7-11-15-22-31-37/h31,34,38H,3-30,32-33H2,1-2H3
InChIKeyCRXLDNIZQVMVRG-UHFFFAOYSA-N
XLogP9.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate 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

2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate
CID 178085137
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate?
The IUPAC name of 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate (CID 177226760) is 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate.
What is the SMILES notation for 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate?
The canonical SMILES for 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCCO)CCCCCCCCC=O.
What is the InChIKey of 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate?
The InChIKey is CRXLDNIZQVMVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO4/c1-3-5-16-24-34(25-17-6-4-2)27-33-40-35(39)26-18-12-8-10-14-20-29-36(30-21-23-32-38)28-19-13-9-7-11-15-22-31-37/h31,34,38H,3-30,32-33H2,1-2H3.
What are the key properties of 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate?
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate has a molecular weight of 567.94 g/mol, XLogP of 9.43, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate is sourced from PubChem (CID 177226760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).