6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate

C49H95NO5 — CID 170022824

IUPAC6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCC/C=C/C(CCCCCC)C(=O)OCCCCCCN(CCCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C49H95NO5/c1-5-9-13-17-19-28-38-46(36-26-15-11-7-3)48(52)54-44-34-23-21-30-40-50(42-32-25-33-43-51)41-31-22-24-35-45-55-49(53)47(37-27-16-12-8-4)39-29-20-18-14-10-6-2/h28,38,46-47,51H,5-27,29-37,39-45H2,1-4H3/b38-28+
InChIKeyBEIWGPRTAGCONQ-HXPUERGNSA-N
MW778.30 g/mol
LogP14.11
Rot. Bonds44

About 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate

6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate (PubChem CID 170022824) has the molecular formula C49H95NO5 and a molecular weight of 778.30 g/mol. Its IUPAC name is 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
PubChem CID170022824
Molecular FormulaC49H95NO5
Molecular Weight778.30 g/mol
Exact Mass777.72
IUPAC Name6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCC/C=C/C(CCCCCC)C(=O)OCCCCCCN(CCCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C49H95NO5/c1-5-9-13-17-19-28-38-46(36-26-15-11-7-3)48(52)54-44-34-23-21-30-40-50(42-32-25-33-43-51)41-31-22-24-35-45-55-49(53)47(37-27-16-12-8-4)39-29-20-18-14-10-6-2/h28,38,46-47,51H,5-27,29-37,39-45H2,1-4H3/b38-28+
InChIKeyBEIWGPRTAGCONQ-HXPUERGNSA-N
XLogP14.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.30
LogP ≤ 514.11
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'}

Analyze 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
CID 142533541
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-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[6-[(E)-2-hexyldec-2-enoyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 167495666
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate (CID 170022824) is 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate is CCCCCC/C=C/C(CCCCCC)C(=O)OCCCCCCN(CCCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is BEIWGPRTAGCONQ-HXPUERGNSA-N. The full InChI is InChI=1S/C49H95NO5/c1-5-9-13-17-19-28-38-46(36-26-15-11-7-3)48(52)54-44-34-23-21-30-40-50(42-32-25-33-43-51)41-31-22-24-35-45-55-49(53)47(37-27-16-12-8-4)39-29-20-18-14-10-6-2/h28,38,46-47,51H,5-27,29-37,39-45H2,1-4H3/b38-28+.
What are the key properties of 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate?
6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 778.30 g/mol, XLogP of 14.11, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(E)-2-hexyldec-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 170022824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).