3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate

C40H81NO4 — CID 171564238

IUPAC3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
SMILESCCCCCCCCCCCCC(O)CN(CCCO)CCCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C40H81NO4/c1-4-7-10-13-14-15-16-17-19-24-30-39(43)37-41(34-27-35-42)33-26-21-18-20-25-31-40(44)45-36-32-38(28-22-11-8-5-2)29-23-12-9-6-3/h38-39,42-43H,4-37H2,1-3H3
InChIKeyDCLSBWZCDNLEOO-UHFFFAOYSA-N
MW640.09 g/mol
LogP11.17
Rot. Bonds37

About 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate

3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate (PubChem CID 171564238) has the molecular formula C40H81NO4 and a molecular weight of 640.09 g/mol. Its IUPAC name is 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate.

Molecular Properties

Compound Name3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
PubChem CID171564238
Molecular FormulaC40H81NO4
Molecular Weight640.09 g/mol
Exact Mass639.62
IUPAC Name3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
SMILESCCCCCCCCCCCCC(O)CN(CCCO)CCCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C40H81NO4/c1-4-7-10-13-14-15-16-17-19-24-30-39(43)37-41(34-27-35-42)33-26-21-18-20-25-31-40(44)45-36-32-38(28-22-11-8-5-2)29-23-12-9-6-3/h38-39,42-43H,4-37H2,1-3H3
InChIKeyDCLSBWZCDNLEOO-UHFFFAOYSA-N
XLogP11.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235
3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
CID 171564287
3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171808097
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171564472

Frequently Asked Questions

What is the IUPAC name of 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate?
The IUPAC name of 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate (CID 171564238) is 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate.
What is the SMILES notation for 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate?
The canonical SMILES for 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate is CCCCCCCCCCCCC(O)CN(CCCO)CCCCCCCC(=O)OCCC(CCCCCC)CCCCCC.
What is the InChIKey of 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate?
The InChIKey is DCLSBWZCDNLEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO4/c1-4-7-10-13-14-15-16-17-19-24-30-39(43)37-41(34-27-35-42)33-26-21-18-20-25-31-40(44)45-36-32-38(28-22-11-8-5-2)29-23-12-9-6-3/h38-39,42-43H,4-37H2,1-3H3.
What are the key properties of 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate?
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate has a molecular weight of 640.09 g/mol, XLogP of 11.17, 37 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate is sourced from PubChem (CID 171564238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).