methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate

C8H13NO2 — CID 15857172

IUPACmethyl (2Z)-3-amino-4-methylhexa-2,5-dienoate
SMILESC=CC(C)/C(N)=C/C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-6(2)7(9)5-8(10)11-3/h4-6H,1,9H2,2-3H3/b7-5-
InChIKeyTZNILHNWUBNFPT-ALCCZGGFSA-N
MW155.20 g/mol
LogP0.82
Rot. Bonds3

About methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate

methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate (PubChem CID 15857172) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-3-amino-4-methylhexa-2,5-dienoate
PubChem CID15857172
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (2Z)-3-amino-4-methylhexa-2,5-dienoate
SMILESC=CC(C)/C(N)=C/C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-6(2)7(9)5-8(10)11-3/h4-6H,1,9H2,2-3H3/b7-5-
InChIKeyTZNILHNWUBNFPT-ALCCZGGFSA-N
XLogP0.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-3-amino-4-fluorobut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate?
The IUPAC name of methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate (CID 15857172) is methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate.
What is the SMILES notation for methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate?
The canonical SMILES for methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate is C=CC(C)/C(N)=C/C(=O)OC.
What is the InChIKey of methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate?
The InChIKey is TZNILHNWUBNFPT-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-6(2)7(9)5-8(10)11-3/h4-6H,1,9H2,2-3H3/b7-5-.
What are the key properties of methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate?
methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate has a molecular weight of 155.20 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate is sourced from PubChem (CID 15857172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).