6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate

C49H93NO7 — CID 171770944

IUPAC6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCN(CCO)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C49H93NO7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-30-36-47(52)55-43-34-27-26-32-39-50(41-42-51)40-33-31-35-46(44-56-48(53)37-28-23-11-8-5-2)45-57-49(54)38-29-24-12-9-6-3/h17-18,46,51H,4-16,19-45H2,1-3H3/b18-17-
InChIKeyVZDVARDUZIKRLH-ZCXUNETKSA-N
MW808.28 g/mol
LogP13.02
Rot. Bonds45

About 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate

6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate (PubChem CID 171770944) has the molecular formula C49H93NO7 and a molecular weight of 808.28 g/mol. Its IUPAC name is 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
PubChem CID171770944
Molecular FormulaC49H93NO7
Molecular Weight808.28 g/mol
Exact Mass807.70
IUPAC Name6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCN(CCO)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C49H93NO7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-30-36-47(52)55-43-34-27-26-32-39-50(41-42-51)40-33-31-35-46(44-56-48(53)37-28-23-11-8-5-2)45-57-49(54)38-29-24-12-9-6-3/h17-18,46,51H,4-16,19-45H2,1-3H3/b18-17-
InChIKeyVZDVARDUZIKRLH-ZCXUNETKSA-N
XLogP13.02
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.28
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
CID 157342045
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
CID 167389190
formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
CID 170754802
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
CID 169121769
nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 126717425

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate?
The IUPAC name of 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate (CID 171770944) is 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate.
What is the SMILES notation for 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate?
The canonical SMILES for 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCN(CCO)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate?
The InChIKey is VZDVARDUZIKRLH-ZCXUNETKSA-N. The full InChI is InChI=1S/C49H93NO7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-30-36-47(52)55-43-34-27-26-32-39-50(41-42-51)40-33-31-35-46(44-56-48(53)37-28-23-11-8-5-2)45-57-49(54)38-29-24-12-9-6-3/h17-18,46,51H,4-16,19-45H2,1-3H3/b18-17-.
What are the key properties of 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate?
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate has a molecular weight of 808.28 g/mol, XLogP of 13.02, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate is sourced from PubChem (CID 171770944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).