[(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate

C48H93NO3 — CID 178131450

IUPAC[(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate
SMILESC=C(CCCCCCCCCCN(CCCCO)CCCCCCC/C=C/OC(=O)C(CCCC)CCCCCC)C(CCCC)CCCCCC
InChIInChI=1S/C48H93NO3/c1-6-10-14-28-38-46(36-12-8-3)45(5)35-27-23-19-16-17-20-24-30-40-49(42-32-33-43-50)41-31-25-21-18-22-26-34-44-52-48(51)47(37-13-9-4)39-29-15-11-7-2/h34,44,46-47,50H,5-33,35-43H2,1-4H3/b44-34+
InChIKeyDUKRQBPSBHRMPS-WTCPEQCQSA-N
MW732.28 g/mol
LogP15.08
Rot. Bonds42

About [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate

[(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate (PubChem CID 178131450) has the molecular formula C48H93NO3 and a molecular weight of 732.28 g/mol. Its IUPAC name is [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate.

Molecular Properties

Compound Name[(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate
PubChem CID178131450
Molecular FormulaC48H93NO3
Molecular Weight732.28 g/mol
Exact Mass731.72
IUPAC Name[(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate
SMILESC=C(CCCCCCCCCCN(CCCCO)CCCCCCC/C=C/OC(=O)C(CCCC)CCCCCC)C(CCCC)CCCCCC
InChIInChI=1S/C48H93NO3/c1-6-10-14-28-38-46(36-12-8-3)45(5)35-27-23-19-16-17-20-24-30-40-49(42-32-33-43-50)41-31-25-21-18-22-26-34-44-52-48(51)47(37-13-9-4)39-29-15-11-7-2/h34,44,46-47,50H,5-33,35-43H2,1-4H3/b44-34+
InChIKeyDUKRQBPSBHRMPS-WTCPEQCQSA-N
XLogP15.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.28
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate
CID 174355599
6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 170022824
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[6-[(E)-2-hexyldec-2-enoyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 167495666
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate
CID 171658680
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219

Frequently Asked Questions

What is the IUPAC name of [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate?
The IUPAC name of [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate (CID 178131450) is [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate.
What is the SMILES notation for [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate?
The canonical SMILES for [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate is C=C(CCCCCCCCCCN(CCCCO)CCCCCCC/C=C/OC(=O)C(CCCC)CCCCCC)C(CCCC)CCCCCC.
What is the InChIKey of [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate?
The InChIKey is DUKRQBPSBHRMPS-WTCPEQCQSA-N. The full InChI is InChI=1S/C48H93NO3/c1-6-10-14-28-38-46(36-12-8-3)45(5)35-27-23-19-16-17-20-24-30-40-49(42-32-33-43-50)41-31-25-21-18-22-26-34-44-52-48(51)47(37-13-9-4)39-29-15-11-7-2/h34,44,46-47,50H,5-33,35-43H2,1-4H3/b44-34+.
What are the key properties of [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate?
[(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate has a molecular weight of 732.28 g/mol, XLogP of 15.08, 42 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate is sourced from PubChem (CID 178131450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).