methyl 3-imino-5-methylhexanoate

C8H15NO2 — CID 90889428

IUPACmethyl 3-imino-5-methylhexanoate
SMILES[H]/N=C(/CC(=O)OC)CC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)4-7(9)5-8(10)11-3/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyQEWWEWXGYXPBMF-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.62
Rot. Bonds4

About methyl 3-imino-5-methylhexanoate

methyl 3-imino-5-methylhexanoate (PubChem CID 90889428) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 3-imino-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-imino-5-methylhexanoate
PubChem CID90889428
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 3-imino-5-methylhexanoate
SMILES[H]/N=C(/CC(=O)OC)CC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)4-7(9)5-8(10)11-3/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyQEWWEWXGYXPBMF-VQHVLOKHSA-N
XLogP1.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-5-methylhexanoate?
The IUPAC name of methyl 3-imino-5-methylhexanoate (CID 90889428) is methyl 3-imino-5-methylhexanoate.
What is the SMILES notation for methyl 3-imino-5-methylhexanoate?
The canonical SMILES for methyl 3-imino-5-methylhexanoate is [H]/N=C(/CC(=O)OC)CC(C)C.
What is the InChIKey of methyl 3-imino-5-methylhexanoate?
The InChIKey is QEWWEWXGYXPBMF-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)4-7(9)5-8(10)11-3/h6,9H,4-5H2,1-3H3/b9-7+.
What are the key properties of methyl 3-imino-5-methylhexanoate?
methyl 3-imino-5-methylhexanoate has a molecular weight of 157.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-5-methylhexanoate is sourced from PubChem (CID 90889428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).