methyl 2-(butan-2-ylamino)octanoate

C13H27NO2 — CID 61024003

IUPACmethyl 2-(butan-2-ylamino)octanoate
SMILESCCCCCCC(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-5-7-8-9-10-12(13(15)16-4)14-11(3)6-2/h11-12,14H,5-10H2,1-4H3
InChIKeyBNDLJUGTOCQPNL-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds9

About methyl 2-(butan-2-ylamino)octanoate

methyl 2-(butan-2-ylamino)octanoate (PubChem CID 61024003) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)octanoate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)octanoate
PubChem CID61024003
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2-(butan-2-ylamino)octanoate
SMILESCCCCCCC(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-5-7-8-9-10-12(13(15)16-4)14-11(3)6-2/h11-12,14H,5-10H2,1-4H3
InChIKeyBNDLJUGTOCQPNL-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 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 ≤ 52.89
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

methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
CID 103089363
methyl 2-acetamidooctanoate
CID 6429509
methyl 2-(propylamino)octanoate
CID 60795997
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767
methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate
CID 145019284
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)octanoate?
The IUPAC name of methyl 2-(butan-2-ylamino)octanoate (CID 61024003) is methyl 2-(butan-2-ylamino)octanoate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)octanoate?
The canonical SMILES for methyl 2-(butan-2-ylamino)octanoate is CCCCCCC(NC(C)CC)C(=O)OC.
What is the InChIKey of methyl 2-(butan-2-ylamino)octanoate?
The InChIKey is BNDLJUGTOCQPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-7-8-9-10-12(13(15)16-4)14-11(3)6-2/h11-12,14H,5-10H2,1-4H3.
What are the key properties of methyl 2-(butan-2-ylamino)octanoate?
methyl 2-(butan-2-ylamino)octanoate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)octanoate is sourced from PubChem (CID 61024003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).