6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate

C46H89NO5 — CID 142533541

IUPAC6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCC/C=C\C(CCCCCCCC)C(=O)OCCCCCCN(CCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H89NO5/c1-5-9-13-17-19-27-35-43(33-25-15-11-7-3)45(49)51-41-31-23-21-29-37-47(39-40-48)38-30-22-24-32-42-52-46(50)44(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h25,33,43-44,48H,5-24,26-32,34-42H2,1-4H3/b33-25-
InChIKeyDWDCIRILPINWDI-IVQJCJPDSA-N
MW736.22 g/mol
LogP12.94
Rot. Bonds41

About 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate

6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate (PubChem CID 142533541) has the molecular formula C46H89NO5 and a molecular weight of 736.22 g/mol. Its IUPAC name is 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
PubChem CID142533541
Molecular FormulaC46H89NO5
Molecular Weight736.22 g/mol
Exact Mass735.67
IUPAC Name6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCC/C=C\C(CCCCCCCC)C(=O)OCCCCCCN(CCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H89NO5/c1-5-9-13-17-19-27-35-43(33-25-15-11-7-3)45(49)51-41-31-23-21-29-37-47(39-40-48)38-30-22-24-32-42-52-46(50)44(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h25,33,43-44,48H,5-24,26-32,34-42H2,1-4H3/b33-25-
InChIKeyDWDCIRILPINWDI-IVQJCJPDSA-N
XLogP12.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.22
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 170022824
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate
CID 174355599
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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate (CID 142533541) is 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate is CCCC/C=C\C(CCCCCCCC)C(=O)OCCCCCCN(CCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is DWDCIRILPINWDI-IVQJCJPDSA-N. The full InChI is InChI=1S/C46H89NO5/c1-5-9-13-17-19-27-35-43(33-25-15-11-7-3)45(49)51-41-31-23-21-29-37-47(39-40-48)38-30-22-24-32-42-52-46(50)44(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h25,33,43-44,48H,5-24,26-32,34-42H2,1-4H3/b33-25-.
What are the key properties of 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 736.22 g/mol, XLogP of 12.94, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 142533541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).