[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate

C43H85NO5 — CID 176602453

IUPAC[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCC(C)(C)COC(=O)CCCC(CCCCC)CCCCC
InChIInChI=1S/C43H85NO5/c1-6-9-12-13-14-18-26-38-48-41(46)31-22-16-15-17-24-34-44(36-37-45)35-25-19-23-33-43(4,5)39-49-42(47)32-27-30-40(28-20-10-7-2)29-21-11-8-3/h40,45H,6-39H2,1-5H3
InChIKeyOMDQGSHPFVUMRB-UHFFFAOYSA-N
MW696.15 g/mol
LogP11.99
Rot. Bonds38

About [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate

[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate (PubChem CID 176602453) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate.

Molecular Properties

Compound Name[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
PubChem CID176602453
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC Name[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCC(C)(C)COC(=O)CCCC(CCCCC)CCCCC
InChIInChI=1S/C43H85NO5/c1-6-9-12-13-14-18-26-38-48-41(46)31-22-16-15-17-24-34-44(36-37-45)35-25-19-23-33-43(4,5)39-49-42(47)32-27-30-40(28-20-10-7-2)29-21-11-8-3/h40,45H,6-39H2,1-5H3
InChIKeyOMDQGSHPFVUMRB-UHFFFAOYSA-N
XLogP11.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate 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-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602867
[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate
CID 176602716
nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
CID 176602861
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455

Frequently Asked Questions

What is the IUPAC name of [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate?
The IUPAC name of [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate (CID 176602453) is [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate.
What is the SMILES notation for [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate?
The canonical SMILES for [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCC(C)(C)COC(=O)CCCC(CCCCC)CCCCC.
What is the InChIKey of [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate?
The InChIKey is OMDQGSHPFVUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-6-9-12-13-14-18-26-38-48-41(46)31-22-16-15-17-24-34-44(36-37-45)35-25-19-23-33-43(4,5)39-49-42(47)32-27-30-40(28-20-10-7-2)29-21-11-8-3/h40,45H,6-39H2,1-5H3.
What are the key properties of [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate?
[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate has a molecular weight of 696.15 g/mol, XLogP of 11.99, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate is sourced from PubChem (CID 176602453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).