5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate

C27H50N2O6 — CID 118016825

IUPAC5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate
SMILESCCCCCC(OC(=O)CCCC(=O)OCCN(C)C)C(O)C/C=C\CCCCCCCC(N)=O
InChIInChI=1S/C27H50N2O6/c1-4-5-12-17-24(35-27(33)20-15-19-26(32)34-22-21-29(2)3)23(30)16-13-10-8-6-7-9-11-14-18-25(28)31/h10,13,23-24,30H,4-9,11-12,14-22H2,1-3H3,(H2,28,31)/b13-10-
InChIKeyWLRZNUKEITUYNF-RAXLEYEMSA-N
MW498.71 g/mol
LogP4.28
Rot. Bonds23

About 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate

5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate (PubChem CID 118016825) has the molecular formula C27H50N2O6 and a molecular weight of 498.71 g/mol. Its IUPAC name is 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate.

Molecular Properties

Compound Name5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate
PubChem CID118016825
Molecular FormulaC27H50N2O6
Molecular Weight498.71 g/mol
Exact Mass498.37
IUPAC Name5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate
SMILESCCCCCC(OC(=O)CCCC(=O)OCCN(C)C)C(O)C/C=C\CCCCCCCC(N)=O
InChIInChI=1S/C27H50N2O6/c1-4-5-12-17-24(35-27(33)20-15-19-26(32)34-22-21-29(2)3)23(30)16-13-10-8-6-7-9-11-14-18-25(28)31/h10,13,23-24,30H,4-9,11-12,14-22H2,1-3H3,(H2,28,31)/b13-10-
InChIKeyWLRZNUKEITUYNF-RAXLEYEMSA-N
XLogP4.28
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate
CID 118330376
2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 118330380
(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid
CID 118016783
methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate
CID 118016751
[(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate
CID 118032810
2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 73388866
2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 162220213
2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 123718095
[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843
2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 123342569
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium
CID 123895854

Frequently Asked Questions

What is the IUPAC name of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate?
The IUPAC name of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate (CID 118016825) is 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate.
What is the SMILES notation for 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate?
The canonical SMILES for 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate is CCCCCC(OC(=O)CCCC(=O)OCCN(C)C)C(O)C/C=C\CCCCCCCC(N)=O.
What is the InChIKey of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate?
The InChIKey is WLRZNUKEITUYNF-RAXLEYEMSA-N. The full InChI is InChI=1S/C27H50N2O6/c1-4-5-12-17-24(35-27(33)20-15-19-26(32)34-22-21-29(2)3)23(30)16-13-10-8-6-7-9-11-14-18-25(28)31/h10,13,23-24,30H,4-9,11-12,14-22H2,1-3H3,(H2,28,31)/b13-10-.
What are the key properties of 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate?
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate has a molecular weight of 498.71 g/mol, XLogP of 4.28, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate is sourced from PubChem (CID 118016825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).