nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate

C52H98N2O5 — CID 178090031

IUPACnonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCC(=O)OC(CCCC)CCCC)(OC(=O)CCCN1CCCCCC1)C(=O)NCCCC
InChIInChI=1S/C52H98N2O5/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-25-28-33-42-52(51(57)53-44-12-8-4,59-50(56)41-37-47-54-45-35-30-31-36-46-54)43-34-29-26-24-27-32-40-49(55)58-48(38-10-6-2)39-11-7-3/h18-19,48H,5-17,20-47H2,1-4H3,(H,53,57)/b19-18-
InChIKeyZLNUMSNCSNGRTB-HNENSFHCSA-N
MW831.36 g/mol
LogP14.68
Rot. Bonds41

About nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate

nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate (PubChem CID 178090031) has the molecular formula C52H98N2O5 and a molecular weight of 831.36 g/mol. Its IUPAC name is nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate.

Molecular Properties

Compound Namenonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate
PubChem CID178090031
Molecular FormulaC52H98N2O5
Molecular Weight831.36 g/mol
Exact Mass830.75
IUPAC Namenonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCC(=O)OC(CCCC)CCCC)(OC(=O)CCCN1CCCCCC1)C(=O)NCCCC
InChIInChI=1S/C52H98N2O5/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-25-28-33-42-52(51(57)53-44-12-8-4,59-50(56)41-37-47-54-45-35-30-31-36-46-54)43-34-29-26-24-27-32-40-49(55)58-48(38-10-6-2)39-11-7-3/h18-19,48H,5-17,20-47H2,1-4H3,(H,53,57)/b19-18-
InChIKeyZLNUMSNCSNGRTB-HNENSFHCSA-N
XLogP14.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.36
LogP ≤ 514.68
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 nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate with MolForge

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Related Compounds

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
CID 54204164
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate
CID 123221177
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
CID 164730047
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate
CID 166831602
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
5-[(Z)-nonadec-9-enoyl]oxynonanoic acid
CID 138195736
5-[(Z)-heptadec-9-enoyl]oxynonanoic acid
CID 138149266
20-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134745685

Frequently Asked Questions

What is the IUPAC name of nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate?
The IUPAC name of nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate (CID 178090031) is nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate.
What is the SMILES notation for nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate?
The canonical SMILES for nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCC(=O)OC(CCCC)CCCC)(OC(=O)CCCN1CCCCCC1)C(=O)NCCCC.
What is the InChIKey of nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate?
The InChIKey is ZLNUMSNCSNGRTB-HNENSFHCSA-N. The full InChI is InChI=1S/C52H98N2O5/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-25-28-33-42-52(51(57)53-44-12-8-4,59-50(56)41-37-47-54-45-35-30-31-36-46-54)43-34-29-26-24-27-32-40-49(55)58-48(38-10-6-2)39-11-7-3/h18-19,48H,5-17,20-47H2,1-4H3,(H,53,57)/b19-18-.
What are the key properties of nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate?
nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate has a molecular weight of 831.36 g/mol, XLogP of 14.68, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate is sourced from PubChem (CID 178090031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).