[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate

C46H91NO5 — CID 176602846

IUPAC[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCO)CCCCCCC(=O)OCCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C46H91NO5/c1-6-9-12-15-16-19-25-34-45(50)52-42-46(4,5)36-27-22-29-38-47(39-30-40-48)37-28-21-20-26-33-44(49)51-41-35-43(31-23-17-13-10-7-2)32-24-18-14-11-8-3/h43,48H,6-42H2,1-5H3
InChIKeyFQNHGADRYWQOOV-UHFFFAOYSA-N
MW738.24 g/mol
LogP13.16
Rot. Bonds41

About [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate

[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate (PubChem CID 176602846) has the molecular formula C46H91NO5 and a molecular weight of 738.24 g/mol. Its IUPAC name is [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate.

Molecular Properties

Compound Name[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
PubChem CID176602846
Molecular FormulaC46H91NO5
Molecular Weight738.24 g/mol
Exact Mass737.69
IUPAC Name[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCO)CCCCCCC(=O)OCCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C46H91NO5/c1-6-9-12-15-16-19-25-34-45(50)52-42-46(4,5)36-27-22-29-38-47(39-30-40-48)37-28-21-20-26-33-44(49)51-41-35-43(31-23-17-13-10-7-2)32-24-18-14-11-8-3/h43,48H,6-42H2,1-5H3
InChIKeyFQNHGADRYWQOOV-UHFFFAOYSA-N
XLogP13.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate 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

[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902
[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
CID 176602453
[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602867
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602742
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745

Frequently Asked Questions

What is the IUPAC name of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate?
The IUPAC name of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate (CID 176602846) is [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate.
What is the SMILES notation for [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate?
The canonical SMILES for [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate is CCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCO)CCCCCCC(=O)OCCC(CCCCCCC)CCCCCCC.
What is the InChIKey of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate?
The InChIKey is FQNHGADRYWQOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO5/c1-6-9-12-15-16-19-25-34-45(50)52-42-46(4,5)36-27-22-29-38-47(39-30-40-48)37-28-21-20-26-33-44(49)51-41-35-43(31-23-17-13-10-7-2)32-24-18-14-11-8-3/h43,48H,6-42H2,1-5H3.
What are the key properties of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate?
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate has a molecular weight of 738.24 g/mol, XLogP of 13.16, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate is sourced from PubChem (CID 176602846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).