3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate

C36H69NO5 — CID 178085137

IUPAC3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate
SMILESC=C(C)OC(=O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C36H69NO5/c1-5-7-15-23-34(24-16-8-6-2)27-32-41-35(39)25-17-11-9-13-19-28-37(30-21-22-31-38)29-20-14-10-12-18-26-36(40)42-33(3)4/h34,38H,3,5-32H2,1-2,4H3
InChIKeyDNZILWBMCJCYDO-UHFFFAOYSA-N
MW595.95 g/mol
LogP9.53
Rot. Bonds32

About 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate

3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate (PubChem CID 178085137) has the molecular formula C36H69NO5 and a molecular weight of 595.95 g/mol. Its IUPAC name is 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate
PubChem CID178085137
Molecular FormulaC36H69NO5
Molecular Weight595.95 g/mol
Exact Mass595.52
IUPAC Name3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate
SMILESC=C(C)OC(=O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C36H69NO5/c1-5-7-15-23-34(24-16-8-6-2)27-32-41-35(39)25-17-11-9-13-19-28-37(30-21-22-31-38)29-20-14-10-12-18-26-36(40)42-33(3)4/h34,38H,3,5-32H2,1-2,4H3
InChIKeyDNZILWBMCJCYDO-UHFFFAOYSA-N
XLogP9.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate?
The IUPAC name of 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate (CID 178085137) is 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate is C=C(C)OC(=O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate?
The InChIKey is DNZILWBMCJCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO5/c1-5-7-15-23-34(24-16-8-6-2)27-32-41-35(39)25-17-11-9-13-19-28-37(30-21-22-31-38)29-20-14-10-12-18-26-36(40)42-33(3)4/h34,38H,3,5-32H2,1-2,4H3.
What are the key properties of 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate?
3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate has a molecular weight of 595.95 g/mol, XLogP of 9.53, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 178085137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).