octyl 2-amino-2-methylbutanoate

C13H27NO2 — CID 79798177

IUPACoctyl 2-amino-2-methylbutanoate
SMILESCCCCCCCCOC(=O)C(C)(N)CC
InChIInChI=1S/C13H27NO2/c1-4-6-7-8-9-10-11-16-12(15)13(3,14)5-2/h4-11,14H2,1-3H3
InChIKeyVNAXKHQEDXXBPJ-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.02
Rot. Bonds9

About octyl 2-amino-2-methylbutanoate

octyl 2-amino-2-methylbutanoate (PubChem CID 79798177) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is octyl 2-amino-2-methylbutanoate.

Molecular Properties

Compound Nameoctyl 2-amino-2-methylbutanoate
PubChem CID79798177
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameoctyl 2-amino-2-methylbutanoate
SMILESCCCCCCCCOC(=O)C(C)(N)CC
InChIInChI=1S/C13H27NO2/c1-4-6-7-8-9-10-11-16-12(15)13(3,14)5-2/h4-11,14H2,1-3H3
InChIKeyVNAXKHQEDXXBPJ-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.02
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

hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride
CID 162724688
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
tridecyl 2,2-dimethylbutanoate
CID 59651442
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514

Frequently Asked Questions

What is the IUPAC name of octyl 2-amino-2-methylbutanoate?
The IUPAC name of octyl 2-amino-2-methylbutanoate (CID 79798177) is octyl 2-amino-2-methylbutanoate.
What is the SMILES notation for octyl 2-amino-2-methylbutanoate?
The canonical SMILES for octyl 2-amino-2-methylbutanoate is CCCCCCCCOC(=O)C(C)(N)CC.
What is the InChIKey of octyl 2-amino-2-methylbutanoate?
The InChIKey is VNAXKHQEDXXBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-6-7-8-9-10-11-16-12(15)13(3,14)5-2/h4-11,14H2,1-3H3.
What are the key properties of octyl 2-amino-2-methylbutanoate?
octyl 2-amino-2-methylbutanoate has a molecular weight of 229.36 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-amino-2-methylbutanoate is sourced from PubChem (CID 79798177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).