10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid

C25H47NO7 — CID 118016741

IUPAC10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid
SMILESCCCCCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)CCCCCCCC(=O)O
InChIInChI=1S/C25H47NO7/c1-4-5-6-7-10-13-16-23(22(28)15-12-9-8-11-14-17-24(29)30)33-25(31)20-26(3)18-19-32-21(2)27/h22-23,28H,4-20H2,1-3H3,(H,29,30)
InChIKeySBICLHYEKSMJKL-UHFFFAOYSA-N
MW473.65 g/mol
LogP4.32
Rot. Bonds22

About 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid

10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid (PubChem CID 118016741) has the molecular formula C25H47NO7 and a molecular weight of 473.65 g/mol. Its IUPAC name is 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid
PubChem CID118016741
Molecular FormulaC25H47NO7
Molecular Weight473.65 g/mol
Exact Mass473.34
IUPAC Name10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid
SMILESCCCCCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)CCCCCCCC(=O)O
InChIInChI=1S/C25H47NO7/c1-4-5-6-7-10-13-16-23(22(28)15-12-9-8-11-14-17-24(29)30)33-25(31)20-26(3)18-19-32-21(2)27/h22-23,28H,4-20H2,1-3H3,(H,29,30)
InChIKeySBICLHYEKSMJKL-UHFFFAOYSA-N
XLogP4.32
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid
CID 118016793
(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
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118032784
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
CID 73389027
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
icosanoic acid;octadecyl acetate
CID 160822972

Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid?
The IUPAC name of 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid (CID 118016741) is 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid.
What is the SMILES notation for 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid?
The canonical SMILES for 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid is CCCCCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)CCCCCCCC(=O)O.
What is the InChIKey of 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid?
The InChIKey is SBICLHYEKSMJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO7/c1-4-5-6-7-10-13-16-23(22(28)15-12-9-8-11-14-17-24(29)30)33-25(31)20-26(3)18-19-32-21(2)27/h22-23,28H,4-20H2,1-3H3,(H,29,30).
What are the key properties of 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid?
10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid has a molecular weight of 473.65 g/mol, XLogP of 4.32, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxyoctadecanoic acid is sourced from PubChem (CID 118016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).