5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate

C47H90NO4P — CID 123958639

IUPAC5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate
SMILESCCCCC(CC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCC(CCCC)CCCC)CCCN(C)C)CCCC
InChIInChI=1S/C47H90NO4P/c1-7-11-30-44(31-12-8-2)34-23-25-39-51-46(49)36-21-17-15-19-27-41-53(43-29-38-48(5)6)42-28-20-16-18-22-37-47(50)52-40-26-24-35-45(32-13-9-3)33-14-10-4/h23-26,44-45H,7-22,27-43H2,1-6H3
InChIKeyQSLXJNSHJJEDLA-UHFFFAOYSA-N
MW764.21 g/mol
LogP14.07
Rot. Bonds40

About 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate

5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate (PubChem CID 123958639) has the molecular formula C47H90NO4P and a molecular weight of 764.21 g/mol. Its IUPAC name is 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate.

Molecular Properties

Compound Name5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate
PubChem CID123958639
Molecular FormulaC47H90NO4P
Molecular Weight764.21 g/mol
Exact Mass763.66
IUPAC Name5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate
SMILESCCCCC(CC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCC(CCCC)CCCC)CCCN(C)C)CCCC
InChIInChI=1S/C47H90NO4P/c1-7-11-30-44(31-12-8-2)34-23-25-39-51-46(49)36-21-17-15-19-27-41-53(43-29-38-48(5)6)42-28-20-16-18-22-37-47(50)52-40-26-24-35-45(32-13-9-3)33-14-10-4/h23-26,44-45H,7-22,27-43H2,1-6H3
InChIKeyQSLXJNSHJJEDLA-UHFFFAOYSA-N
XLogP14.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.21
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate with MolForge

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Related Compounds

5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate
CID 123477830
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
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate
CID 123887868
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
1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate
CID 167096356
4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate
CID 123963834
4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
CID 123790873
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262

Frequently Asked Questions

What is the IUPAC name of 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate?
The IUPAC name of 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate (CID 123958639) is 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate.
What is the SMILES notation for 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate?
The canonical SMILES for 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate is CCCCC(CC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCC(CCCC)CCCC)CCCN(C)C)CCCC.
What is the InChIKey of 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate?
The InChIKey is QSLXJNSHJJEDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90NO4P/c1-7-11-30-44(31-12-8-2)34-23-25-39-51-46(49)36-21-17-15-19-27-41-53(43-29-38-48(5)6)42-28-20-16-18-22-37-47(50)52-40-26-24-35-45(32-13-9-3)33-14-10-4/h23-26,44-45H,7-22,27-43H2,1-6H3.
What are the key properties of 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate?
5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate has a molecular weight of 764.21 g/mol, XLogP of 14.07, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate is sourced from PubChem (CID 123958639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).