ethyl 6-amino-2-methylhexanoate

C9H19NO2 — CID 58074500

IUPACethyl 6-amino-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCN
InChIInChI=1S/C9H19NO2/c1-3-12-9(11)8(2)6-4-5-7-10/h8H,3-7,10H2,1-2H3
InChIKeyPICRQVBVKFPNBI-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds6

About ethyl 6-amino-2-methylhexanoate

ethyl 6-amino-2-methylhexanoate (PubChem CID 58074500) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 6-amino-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-amino-2-methylhexanoate
PubChem CID58074500
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 6-amino-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCN
InChIInChI=1S/C9H19NO2/c1-3-12-9(11)8(2)6-4-5-7-10/h8H,3-7,10H2,1-2H3
InChIKeyPICRQVBVKFPNBI-UHFFFAOYSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
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 ethyl 6-amino-2-methylhexanoate?
The IUPAC name of ethyl 6-amino-2-methylhexanoate (CID 58074500) is ethyl 6-amino-2-methylhexanoate.
What is the SMILES notation for ethyl 6-amino-2-methylhexanoate?
The canonical SMILES for ethyl 6-amino-2-methylhexanoate is CCOC(=O)C(C)CCCCN.
What is the InChIKey of ethyl 6-amino-2-methylhexanoate?
The InChIKey is PICRQVBVKFPNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-12-9(11)8(2)6-4-5-7-10/h8H,3-7,10H2,1-2H3.
What are the key properties of ethyl 6-amino-2-methylhexanoate?
ethyl 6-amino-2-methylhexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-methylhexanoate is sourced from PubChem (CID 58074500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).