amino 6-methylheptanoate

C8H17NO2 — CID 54422100

IUPACamino 6-methylheptanoate
SMILESCC(C)CCCCC(=O)ON
InChIInChI=1S/C8H17NO2/c1-7(2)5-3-4-6-8(10)11-9/h7H,3-6,9H2,1-2H3
InChIKeyWBNUMXFEPIRZIS-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.62
Rot. Bonds5

About amino 6-methylheptanoate

amino 6-methylheptanoate (PubChem CID 54422100) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is amino 6-methylheptanoate.

Molecular Properties

Compound Nameamino 6-methylheptanoate
PubChem CID54422100
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameamino 6-methylheptanoate
SMILESCC(C)CCCCC(=O)ON
InChIInChI=1S/C8H17NO2/c1-7(2)5-3-4-6-8(10)11-9/h7H,3-6,9H2,1-2H3
InChIKeyWBNUMXFEPIRZIS-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

amino 5-methylhexanoate
CID 18970778
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bismuthane;ethyl 6-methylheptanoate
CID 175540267
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
ethyl 17-methyloctadecanoate
CID 122524767
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctyl) decanedioate
CID 14029531

Frequently Asked Questions

What is the IUPAC name of amino 6-methylheptanoate?
The IUPAC name of amino 6-methylheptanoate (CID 54422100) is amino 6-methylheptanoate.
What is the SMILES notation for amino 6-methylheptanoate?
The canonical SMILES for amino 6-methylheptanoate is CC(C)CCCCC(=O)ON.
What is the InChIKey of amino 6-methylheptanoate?
The InChIKey is WBNUMXFEPIRZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(2)5-3-4-6-8(10)11-9/h7H,3-6,9H2,1-2H3.
What are the key properties of amino 6-methylheptanoate?
amino 6-methylheptanoate has a molecular weight of 159.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 6-methylheptanoate is sourced from PubChem (CID 54422100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).