hexyl 2-amino-4-oxopentanoate

C11H21NO3 — CID 87214543

IUPAChexyl 2-amino-4-oxopentanoate
SMILESCCCCCCOC(=O)C(N)CC(C)=O
InChIInChI=1S/C11H21NO3/c1-3-4-5-6-7-15-11(14)10(12)8-9(2)13/h10H,3-8,12H2,1-2H3
InChIKeyBACMENZMTITADY-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.42
Rot. Bonds8

About hexyl 2-amino-4-oxopentanoate

hexyl 2-amino-4-oxopentanoate (PubChem CID 87214543) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is hexyl 2-amino-4-oxopentanoate.

Molecular Properties

Compound Namehexyl 2-amino-4-oxopentanoate
PubChem CID87214543
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namehexyl 2-amino-4-oxopentanoate
SMILESCCCCCCOC(=O)C(N)CC(C)=O
InChIInChI=1S/C11H21NO3/c1-3-4-5-6-7-15-11(14)10(12)8-9(2)13/h10H,3-8,12H2,1-2H3
InChIKeyBACMENZMTITADY-UHFFFAOYSA-N
XLogP1.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-amino-4-oxopentanoate
CID 154083571
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334
hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid
CID 175794171
decyl 2-aminobutanoate
CID 5124907
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
dodecyl 2-aminododecanoate
CID 175586127
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-4-oxopentanoate?
The IUPAC name of hexyl 2-amino-4-oxopentanoate (CID 87214543) is hexyl 2-amino-4-oxopentanoate.
What is the SMILES notation for hexyl 2-amino-4-oxopentanoate?
The canonical SMILES for hexyl 2-amino-4-oxopentanoate is CCCCCCOC(=O)C(N)CC(C)=O.
What is the InChIKey of hexyl 2-amino-4-oxopentanoate?
The InChIKey is BACMENZMTITADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-4-5-6-7-15-11(14)10(12)8-9(2)13/h10H,3-8,12H2,1-2H3.
What are the key properties of hexyl 2-amino-4-oxopentanoate?
hexyl 2-amino-4-oxopentanoate has a molecular weight of 215.29 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-4-oxopentanoate is sourced from PubChem (CID 87214543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).