methyl 4-amino-5-methylhex-2-enoate

C8H15NO2 — CID 575052

IUPACmethyl 4-amino-5-methylhex-2-enoate
SMILESCOC(=O)C=CC(N)C(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)7(9)4-5-8(10)11-3/h4-7H,9H2,1-3H3
InChIKeyWRQMUDWFZOUURF-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.70
Rot. Bonds3

About methyl 4-amino-5-methylhex-2-enoate

methyl 4-amino-5-methylhex-2-enoate (PubChem CID 575052) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 4-amino-5-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl 4-amino-5-methylhex-2-enoate
PubChem CID575052
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 4-amino-5-methylhex-2-enoate
SMILESCOC(=O)C=CC(N)C(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)7(9)4-5-8(10)11-3/h4-7H,9H2,1-3H3
InChIKeyWRQMUDWFZOUURF-UHFFFAOYSA-N
XLogP0.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-methylhex-2-enoate?
The IUPAC name of methyl 4-amino-5-methylhex-2-enoate (CID 575052) is methyl 4-amino-5-methylhex-2-enoate.
What is the SMILES notation for methyl 4-amino-5-methylhex-2-enoate?
The canonical SMILES for methyl 4-amino-5-methylhex-2-enoate is COC(=O)C=CC(N)C(C)C.
What is the InChIKey of methyl 4-amino-5-methylhex-2-enoate?
The InChIKey is WRQMUDWFZOUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)7(9)4-5-8(10)11-3/h4-7H,9H2,1-3H3.
What are the key properties of methyl 4-amino-5-methylhex-2-enoate?
methyl 4-amino-5-methylhex-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-methylhex-2-enoate is sourced from PubChem (CID 575052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).