methyl (2S)-2-acetamidooctanoate

C11H21NO3 — CID 71447078

IUPACmethyl (2S)-2-acetamidooctanoate
SMILESCCCCCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C11H21NO3/c1-4-5-6-7-8-10(11(14)15-3)12-9(2)13/h10H,4-8H2,1-3H3,(H,12,13)/t10-/m0/s1
InChIKeyHXEHVYHMGGXHQE-JTQLQIEISA-N
MW215.29 g/mol
LogP1.63
Rot. Bonds7

About methyl (2S)-2-acetamidooctanoate

methyl (2S)-2-acetamidooctanoate (PubChem CID 71447078) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is methyl (2S)-2-acetamidooctanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamidooctanoate
PubChem CID71447078
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namemethyl (2S)-2-acetamidooctanoate
SMILESCCCCCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C11H21NO3/c1-4-5-6-7-8-10(11(14)15-3)12-9(2)13/h10H,4-8H2,1-3H3,(H,12,13)/t10-/m0/s1
InChIKeyHXEHVYHMGGXHQE-JTQLQIEISA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dodecanoyl-L-Homoserine lactone
CID 10221437
N-(2-Oxotetrahydrofuran-3-YL)octanamide
CID 6914579
N-((3S)-2-oxooxolan-3-yl)decanamide
CID 10131281
N-Heptanoylhomoserine lactone
CID 443437
(2S)-2-acetamido-6-azaniumylhexanoate
CID 6992697
Octadecanoic acid, 2-[(1-oxooctadecyl)amino]ethyl ester
CID 84377
N-nonanoyl-L-Homoserine lactone
CID 56662027
Hexadecanoylamino-acetic acid methyl ester
CID 10471679
N-Decanoyl-DL-homoserine lactone
CID 11644562
N-Octanoyl-DL-homoserine lactone
CID 3474204
N-acetyl-2-aminooctanoic acid
CID 95555
2-((1-Oxohexadecyl)amino)hexadecanoic acid
CID 15673743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamidooctanoate?
The IUPAC name of methyl (2S)-2-acetamidooctanoate (CID 71447078) is methyl (2S)-2-acetamidooctanoate.
What is the SMILES notation for methyl (2S)-2-acetamidooctanoate?
The canonical SMILES for methyl (2S)-2-acetamidooctanoate is CCCCCC[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamidooctanoate?
The InChIKey is HXEHVYHMGGXHQE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-5-6-7-8-10(11(14)15-3)12-9(2)13/h10H,4-8H2,1-3H3,(H,12,13)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-acetamidooctanoate?
methyl (2S)-2-acetamidooctanoate has a molecular weight of 215.29 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamidooctanoate is sourced from PubChem (CID 71447078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).