[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate

C47H93NO5 — CID 176602795

IUPAC[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCCO)CCCCCCC(=O)OCCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-9-12-15-16-19-25-35-46(51)53-43-47(4,5)37-27-22-29-39-48(40-30-31-41-49)38-28-21-20-26-34-45(50)52-42-36-44(32-23-17-13-10-7-2)33-24-18-14-11-8-3/h44,49H,6-43H2,1-5H3
InChIKeyVOGWJXQYONPSJF-UHFFFAOYSA-N
MW752.26 g/mol
LogP13.55
Rot. Bonds42

About [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate

[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate (PubChem CID 176602795) has the molecular formula C47H93NO5 and a molecular weight of 752.26 g/mol. Its IUPAC name is [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate.

Molecular Properties

Compound Name[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
PubChem CID176602795
Molecular FormulaC47H93NO5
Molecular Weight752.26 g/mol
Exact Mass751.71
IUPAC Name[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCCO)CCCCCCC(=O)OCCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-9-12-15-16-19-25-35-46(51)53-43-47(4,5)37-27-22-29-39-48(40-30-31-41-49)38-28-21-20-26-34-45(50)52-42-36-44(32-23-17-13-10-7-2)33-24-18-14-11-8-3/h44,49H,6-43H2,1-5H3
InChIKeyVOGWJXQYONPSJF-UHFFFAOYSA-N
XLogP13.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.26
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
[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
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602867
[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
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate
CID 178085137

Frequently Asked Questions

What is the IUPAC name of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate?
The IUPAC name of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate (CID 176602795) is [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate.
What is the SMILES notation for [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate?
The canonical SMILES for [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate is CCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCCO)CCCCCCC(=O)OCCC(CCCCCCC)CCCCCCC.
What is the InChIKey of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate?
The InChIKey is VOGWJXQYONPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO5/c1-6-9-12-15-16-19-25-35-46(51)53-43-47(4,5)37-27-22-29-39-48(40-30-31-41-49)38-28-21-20-26-34-45(50)52-42-36-44(32-23-17-13-10-7-2)33-24-18-14-11-8-3/h44,49H,6-43H2,1-5H3.
What are the key properties of [7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate?
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate has a molecular weight of 752.26 g/mol, XLogP of 13.55, 42 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]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate is sourced from PubChem (CID 176602795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).