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

C22H41NO7 — CID 118016793

IUPAC10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid
SMILESCCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)CCCCCCCC(=O)O
InChIInChI=1S/C22H41NO7/c1-4-5-9-13-20(19(25)12-10-7-6-8-11-14-21(26)27)30-22(28)17-23(3)15-16-29-18(2)24/h19-20,25H,4-17H2,1-3H3,(H,26,27)
InChIKeyYNMHLHKQPYTKSD-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.15
Rot. Bonds19

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

10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid (PubChem CID 118016793) has the molecular formula C22H41NO7 and a molecular weight of 431.57 g/mol. Its IUPAC name is 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid.

Molecular Properties

Compound Name10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid
PubChem CID118016793
Molecular FormulaC22H41NO7
Molecular Weight431.57 g/mol
Exact Mass431.29
IUPAC Name10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid
SMILESCCCCCC(OC(=O)CN(C)CCOC(C)=O)C(O)CCCCCCCC(=O)O
InChIInChI=1S/C22H41NO7/c1-4-5-9-13-20(19(25)12-10-7-6-8-11-14-21(26)27)30-22(28)17-23(3)15-16-29-18(2)24/h19-20,25H,4-17H2,1-3H3,(H,26,27)
InChIKeyYNMHLHKQPYTKSD-UHFFFAOYSA-N
XLogP3.15
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.15
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-hydroxyoctadecanoic acid
CID 118016741
(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-hydroxypentadecanoic acid?
The IUPAC name of 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid (CID 118016793) is 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid.
What is the SMILES notation for 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid?
The canonical SMILES for 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid is CCCCCC(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-hydroxypentadecanoic acid?
The InChIKey is YNMHLHKQPYTKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO7/c1-4-5-9-13-20(19(25)12-10-7-6-8-11-14-21(26)27)30-22(28)17-23(3)15-16-29-18(2)24/h19-20,25H,4-17H2,1-3H3,(H,26,27).
What are the key properties of 10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid?
10-[2-[2-acetyloxyethyl(methyl)amino]acetyl]oxy-9-hydroxypentadecanoic acid has a molecular weight of 431.57 g/mol, XLogP of 3.15, 19 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-hydroxypentadecanoic acid is sourced from PubChem (CID 118016793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).