methyl 6-amino-2-methylhexanoate

C8H17NO2 — CID 59493728

IUPACmethyl 6-amino-2-methylhexanoate
SMILESCOC(=O)C(C)CCCCN
InChIInChI=1S/C8H17NO2/c1-7(8(10)11-2)5-3-4-6-9/h7H,3-6,9H2,1-2H3
InChIKeyWDPDNIDYRUBADG-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.92
Rot. Bonds5

About methyl 6-amino-2-methylhexanoate

methyl 6-amino-2-methylhexanoate (PubChem CID 59493728) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is methyl 6-amino-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-methylhexanoate
PubChem CID59493728
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namemethyl 6-amino-2-methylhexanoate
SMILESCOC(=O)C(C)CCCCN
InChIInChI=1S/C8H17NO2/c1-7(8(10)11-2)5-3-4-6-9/h7H,3-6,9H2,1-2H3
InChIKeyWDPDNIDYRUBADG-UHFFFAOYSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-methylhexanoate?
The IUPAC name of methyl 6-amino-2-methylhexanoate (CID 59493728) is methyl 6-amino-2-methylhexanoate.
What is the SMILES notation for methyl 6-amino-2-methylhexanoate?
The canonical SMILES for methyl 6-amino-2-methylhexanoate is COC(=O)C(C)CCCCN.
What is the InChIKey of methyl 6-amino-2-methylhexanoate?
The InChIKey is WDPDNIDYRUBADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(8(10)11-2)5-3-4-6-9/h7H,3-6,9H2,1-2H3.
What are the key properties of methyl 6-amino-2-methylhexanoate?
methyl 6-amino-2-methylhexanoate has a molecular weight of 159.23 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-methylhexanoate is sourced from PubChem (CID 59493728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).