1-aminoethyl decanoate

C12H25NO2 — CID 87547112

IUPAC1-aminoethyl decanoate
SMILESCCCCCCCCCC(=O)OC(C)N
InChIInChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-10-12(14)15-11(2)13/h11H,3-10,13H2,1-2H3
InChIKeyHEXMGBFIVHALMT-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.97
Rot. Bonds9

About 1-aminoethyl decanoate

1-aminoethyl decanoate (PubChem CID 87547112) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-aminoethyl decanoate.

Molecular Properties

Compound Name1-aminoethyl decanoate
PubChem CID87547112
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-aminoethyl decanoate
SMILESCCCCCCCCCC(=O)OC(C)N
InChIInChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-10-12(14)15-11(2)13/h11H,3-10,13H2,1-2H3
InChIKeyHEXMGBFIVHALMT-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-aminoethyl dodecanoate;N-methylmethanamine oxide
CID 87346333
bis(1-aminoethyl) pentanedioate
CID 155104048
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
(1-amino-2-hydroxypropyl) decanoate
CID 154318837
1-aminopropyl hexadecanoate
CID 87346245
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
(2S)-2-amino-3-octanoyloxybutanoic acid
CID 141246008
3-methylbutan-2-yl icosanoate
CID 58052123
2,4-dimethylpentan-3-yl decanoate
CID 58052157

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl decanoate?
The IUPAC name of 1-aminoethyl decanoate (CID 87547112) is 1-aminoethyl decanoate.
What is the SMILES notation for 1-aminoethyl decanoate?
The canonical SMILES for 1-aminoethyl decanoate is CCCCCCCCCC(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl decanoate?
The InChIKey is HEXMGBFIVHALMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-10-12(14)15-11(2)13/h11H,3-10,13H2,1-2H3.
What are the key properties of 1-aminoethyl decanoate?
1-aminoethyl decanoate has a molecular weight of 215.34 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl decanoate is sourced from PubChem (CID 87547112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).