9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate

C36H71NO3 — CID 155719772

IUPAC9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCC)CCCCCCCC=O
InChIInChI=1S/C36H71NO3/c1-4-7-9-11-17-23-29-35(28-22-10-8-5-2)36(39)40-34-27-21-16-12-13-18-24-31-37(30-6-3)32-25-19-14-15-20-26-33-38/h33,35H,4-32,34H2,1-3H3
InChIKeyBTUFWDZFGJXMJO-UHFFFAOYSA-N
MW565.97 g/mol
LogP10.85
Rot. Bonds33

About 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate

9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate (PubChem CID 155719772) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate.

Molecular Properties

Compound Name9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
PubChem CID155719772
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC Name9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCC)CCCCCCCC=O
InChIInChI=1S/C36H71NO3/c1-4-7-9-11-17-23-29-35(28-22-10-8-5-2)36(39)40-34-27-21-16-12-13-18-24-31-37(30-6-3)32-25-19-14-15-20-26-33-38/h33,35H,4-32,34H2,1-3H3
InChIKeyBTUFWDZFGJXMJO-UHFFFAOYSA-N
XLogP10.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate 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

ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
CID 170679983
[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
CID 170679967
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343

Frequently Asked Questions

What is the IUPAC name of 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate?
The IUPAC name of 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate (CID 155719772) is 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate.
What is the SMILES notation for 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate?
The canonical SMILES for 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCN(CCC)CCCCCCCC=O.
What is the InChIKey of 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate?
The InChIKey is BTUFWDZFGJXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO3/c1-4-7-9-11-17-23-29-35(28-22-10-8-5-2)36(39)40-34-27-21-16-12-13-18-24-31-37(30-6-3)32-25-19-14-15-20-26-33-38/h33,35H,4-32,34H2,1-3H3.
What are the key properties of 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate?
9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate has a molecular weight of 565.97 g/mol, XLogP of 10.85, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate is sourced from PubChem (CID 155719772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).