butyl 3-aminooctanoate

C12H25NO2 — CID 87883876

IUPACbutyl 3-aminooctanoate
SMILESCCCCCC(N)CC(=O)OCCCC
InChIInChI=1S/C12H25NO2/c1-3-5-7-8-11(13)10-12(14)15-9-6-4-2/h11H,3-10,13H2,1-2H3
InChIKeyPKRBTJXJZYCICZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.63
Rot. Bonds9

About butyl 3-aminooctanoate

butyl 3-aminooctanoate (PubChem CID 87883876) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is butyl 3-aminooctanoate.

Molecular Properties

Compound Namebutyl 3-aminooctanoate
PubChem CID87883876
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namebutyl 3-aminooctanoate
SMILESCCCCCC(N)CC(=O)OCCCC
InChIInChI=1S/C12H25NO2/c1-3-5-7-8-11(13)10-12(14)15-9-6-4-2/h11H,3-10,13H2,1-2H3
InChIKeyPKRBTJXJZYCICZ-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.63
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

butyl 3-dodecylheptadecanoate
CID 23148765
methyl (3S)-3-aminotetradecanoate
CID 162514819
nonyl 3-butyloctadecanoate
CID 175017137
bis(4-aminodecyl) butanedioate
CID 175117757
azane;octyl 3-octylundecanoate
CID 175071049
butyl 3-methyldodecanoate
CID 88963101
butyl 3-amino-4-hydroxybutanoate
CID 87601141
tert-butyl (3S)-3-aminodecanoate
CID 165357180
octadecyl 3-hydroxydocosanoate
CID 139650749
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
3-aminononanoic acid
CID 2832746
3-aminoundecanamide
CID 154005326

Frequently Asked Questions

What is the IUPAC name of butyl 3-aminooctanoate?
The IUPAC name of butyl 3-aminooctanoate (CID 87883876) is butyl 3-aminooctanoate.
What is the SMILES notation for butyl 3-aminooctanoate?
The canonical SMILES for butyl 3-aminooctanoate is CCCCCC(N)CC(=O)OCCCC.
What is the InChIKey of butyl 3-aminooctanoate?
The InChIKey is PKRBTJXJZYCICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-5-7-8-11(13)10-12(14)15-9-6-4-2/h11H,3-10,13H2,1-2H3.
What are the key properties of butyl 3-aminooctanoate?
butyl 3-aminooctanoate has a molecular weight of 215.34 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-aminooctanoate is sourced from PubChem (CID 87883876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).