4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate

C54H104N2O4 — CID 123790873

IUPAC4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
SMILESCCCCCC(C=CCOC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OCC=CC(CCCCC)CCCCC)CCCCN(C)C)CCCCC
InChIInChI=1S/C54H104N2O4/c1-7-11-25-37-51(38-26-12-8-2)41-35-49-59-53(57)43-29-21-17-15-19-23-31-46-56(48-34-33-45-55(5)6)47-32-24-20-16-18-22-30-44-54(58)60-50-36-42-52(39-27-13-9-3)40-28-14-10-4/h35-36,41-42,51-52H,7-34,37-40,43-50H2,1-6H3
InChIKeyFMEGSNAPASOUDD-UHFFFAOYSA-N
MW845.44 g/mol
LogP15.62
Rot. Bonds47

About 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate

4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate (PubChem CID 123790873) has the molecular formula C54H104N2O4 and a molecular weight of 845.44 g/mol. Its IUPAC name is 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate.

Molecular Properties

Compound Name4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
PubChem CID123790873
Molecular FormulaC54H104N2O4
Molecular Weight845.44 g/mol
Exact Mass844.80
IUPAC Name4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
SMILESCCCCCC(C=CCOC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OCC=CC(CCCCC)CCCCC)CCCCN(C)C)CCCCC
InChIInChI=1S/C54H104N2O4/c1-7-11-25-37-51(38-26-12-8-2)41-35-49-59-53(57)43-29-21-17-15-19-23-31-46-56(48-34-33-45-55(5)6)47-32-24-20-16-18-22-30-44-54(58)60-50-36-42-52(39-27-13-9-3)40-28-14-10-4/h35-36,41-42,51-52H,7-34,37-40,43-50H2,1-6H3
InChIKeyFMEGSNAPASOUDD-UHFFFAOYSA-N
XLogP15.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.44
LogP ≤ 515.62
H-Bond Donors ≤ 50
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 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate with MolForge

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Launch Full Analysis

Related Compounds

4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate
CID 123963834
octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
CID 167389190
bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 165094923
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013

Frequently Asked Questions

What is the IUPAC name of 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate?
The IUPAC name of 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate (CID 123790873) is 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate.
What is the SMILES notation for 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate?
The canonical SMILES for 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate is CCCCCC(C=CCOC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OCC=CC(CCCCC)CCCCC)CCCCN(C)C)CCCCC.
What is the InChIKey of 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate?
The InChIKey is FMEGSNAPASOUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O4/c1-7-11-25-37-51(38-26-12-8-2)41-35-49-59-53(57)43-29-21-17-15-19-23-31-46-56(48-34-33-45-55(5)6)47-32-24-20-16-18-22-30-44-54(58)60-50-36-42-52(39-27-13-9-3)40-28-14-10-4/h35-36,41-42,51-52H,7-34,37-40,43-50H2,1-6H3.
What are the key properties of 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate?
4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate has a molecular weight of 845.44 g/mol, XLogP of 15.62, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate is sourced from PubChem (CID 123790873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).