7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate

C51H99NO5 — CID 174355599

IUPAC7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate
SMILESC/C=C/CCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H99NO5/c1-5-9-13-17-20-30-40-48(38-28-15-11-7-3)50(54)56-46-36-26-19-22-32-42-52(43-33-23-25-35-45-53)44-34-24-27-37-47-57-51(55)49(39-29-16-12-8-4)41-31-21-18-14-10-6-2/h6,10,48-49,53H,5,7-9,11-47H2,1-4H3/b10-6+
InChIKeyVHWLJBJBBGYABV-UXBLZVDNSA-N
MW806.35 g/mol
LogP14.89
Rot. Bonds46

About 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate

7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate (PubChem CID 174355599) has the molecular formula C51H99NO5 and a molecular weight of 806.35 g/mol. Its IUPAC name is 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate.

Molecular Properties

Compound Name7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate
PubChem CID174355599
Molecular FormulaC51H99NO5
Molecular Weight806.35 g/mol
Exact Mass805.75
IUPAC Name7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate
SMILESC/C=C/CCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H99NO5/c1-5-9-13-17-20-30-40-48(38-28-15-11-7-3)50(54)56-46-36-26-19-22-32-42-52(43-33-23-25-35-45-53)44-34-24-27-37-47-57-51(55)49(39-29-16-12-8-4)41-31-21-18-14-10-6-2/h6,10,48-49,53H,5,7-9,11-47H2,1-4H3/b10-6+
InChIKeyVHWLJBJBBGYABV-UXBLZVDNSA-N
XLogP14.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.35
LogP ≤ 514.89
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 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate with MolForge

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Related Compounds

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-3-enoyl]oxyhexyl-(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 170022824
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
6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 170743016

Frequently Asked Questions

What is the IUPAC name of 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate?
The IUPAC name of 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate (CID 174355599) is 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate.
What is the SMILES notation for 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate?
The canonical SMILES for 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate is C/C=C/CCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate?
The InChIKey is VHWLJBJBBGYABV-UXBLZVDNSA-N. The full InChI is InChI=1S/C51H99NO5/c1-5-9-13-17-20-30-40-48(38-28-15-11-7-3)50(54)56-46-36-26-19-22-32-42-52(43-33-23-25-35-45-53)44-34-24-27-37-47-57-51(55)49(39-29-16-12-8-4)41-31-21-18-14-10-6-2/h6,10,48-49,53H,5,7-9,11-47H2,1-4H3/b10-6+.
What are the key properties of 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate?
7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate has a molecular weight of 806.35 g/mol, XLogP of 14.89, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate is sourced from PubChem (CID 174355599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).