amino 5-methylhexanoate

C7H15NO2 — CID 18970778

IUPACamino 5-methylhexanoate
SMILESCC(C)CCCC(=O)ON
InChIInChI=1S/C7H15NO2/c1-6(2)4-3-5-7(9)10-8/h6H,3-5,8H2,1-2H3
InChIKeyXLIXTGZAVQUWEK-UHFFFAOYSA-N
MW145.20 g/mol
LogP1.23
Rot. Bonds4

About amino 5-methylhexanoate

amino 5-methylhexanoate (PubChem CID 18970778) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is amino 5-methylhexanoate.

Molecular Properties

Compound Nameamino 5-methylhexanoate
PubChem CID18970778
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Nameamino 5-methylhexanoate
SMILESCC(C)CCCC(=O)ON
InChIInChI=1S/C7H15NO2/c1-6(2)4-3-5-7(9)10-8/h6H,3-5,8H2,1-2H3
InChIKeyXLIXTGZAVQUWEK-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

amino 6-methylheptanoate
CID 54422100
bis(4-methylpentyl) heptadecanedioate
CID 87117081
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
5-hydroxypentyl 5-methylhexanoate
CID 87401154
diamino 2-pentylhexanedioate
CID 142750018
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of amino 5-methylhexanoate?
The IUPAC name of amino 5-methylhexanoate (CID 18970778) is amino 5-methylhexanoate.
What is the SMILES notation for amino 5-methylhexanoate?
The canonical SMILES for amino 5-methylhexanoate is CC(C)CCCC(=O)ON.
What is the InChIKey of amino 5-methylhexanoate?
The InChIKey is XLIXTGZAVQUWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-6(2)4-3-5-7(9)10-8/h6H,3-5,8H2,1-2H3.
What are the key properties of amino 5-methylhexanoate?
amino 5-methylhexanoate has a molecular weight of 145.20 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 5-methylhexanoate is sourced from PubChem (CID 18970778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).