methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate

C26H47NO7 — CID 118016751

IUPACmethyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate
SMILESCCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C26H47NO7/c1-5-6-13-17-24(34-26(31)21-27(3)19-20-33-22(2)28)23(29)16-14-11-9-7-8-10-12-15-18-25(30)32-4/h11,14,23-24,29H,5-10,12-13,15-21H2,1-4H3/b14-11-
InChIKeyGQNKZSJJMLKTHX-KAMYIIQDSA-N
MW485.66 g/mol
LogP4.18
Rot. Bonds21

About methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate

methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate (PubChem CID 118016751) has the molecular formula C26H47NO7 and a molecular weight of 485.66 g/mol. Its IUPAC name is methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate
PubChem CID118016751
Molecular FormulaC26H47NO7
Molecular Weight485.66 g/mol
Exact Mass485.34
IUPAC Namemethyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate
SMILESCCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C26H47NO7/c1-5-6-13-17-24(34-26(31)21-27(3)19-20-33-22(2)28)23(29)16-14-11-9-7-8-10-12-15-18-25(30)32-4/h11,14,23-24,29H,5-10,12-13,15-21H2,1-4H3/b14-11-
InChIKeyGQNKZSJJMLKTHX-KAMYIIQDSA-N
XLogP4.18
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.18
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'}

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Related Compounds

(Z)-13-[2-[2-butanoyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoic acid
CID 118016783
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate
CID 118330376
10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid
CID 118016741
10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid
CID 118016793
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate
CID 118016825
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
2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium
CID 123895854
2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118013071
2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118351279
2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-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;chloride;hydrochloride
CID 157442026
2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
CID 73389198
[2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium
CID 123933962

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate?
The IUPAC name of methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate (CID 118016751) is methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate?
The canonical SMILES for methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate is CCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate?
The InChIKey is GQNKZSJJMLKTHX-KAMYIIQDSA-N. The full InChI is InChI=1S/C26H47NO7/c1-5-6-13-17-24(34-26(31)21-27(3)19-20-33-22(2)28)23(29)16-14-11-9-7-8-10-12-15-18-25(30)32-4/h11,14,23-24,29H,5-10,12-13,15-21H2,1-4H3/b14-11-.
What are the key properties of methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate?
methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate has a molecular weight of 485.66 g/mol, XLogP of 4.18, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-13-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 118016751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).