methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate

C9H15NO2 — CID 23649484

IUPACmethyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(\C)CN
InChIInChI=1S/C9H15NO2/c1-7(6-10)4-5-8(2)9(11)12-3/h4-5H,6,10H2,1-3H3/b7-4+,8-5+
InChIKeyULHADOZRNXTRRO-NSLJXJERSA-N
MW169.22 g/mol
LogP1.01
Rot. Bonds3

About methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate

methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate (PubChem CID 23649484) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate
PubChem CID23649484
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(\C)CN
InChIInChI=1S/C9H15NO2/c1-7(6-10)4-5-8(2)9(11)12-3/h4-5H,6,10H2,1-3H3/b7-4+,8-5+
InChIKeyULHADOZRNXTRRO-NSLJXJERSA-N
XLogP1.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-4-amino-3-methylbut-2-enoate hydrochloride
CID 87219486
methyl (2E)-4-amino-2-methylbut-2-enoate hydrochloride
CID 137951601
Ethyl 4-amino-3-methylbut-2-enoate
CID 13633421
Methyl 4-amino-2-methylbut-2-enoate
CID 55288906
methyl (2E)-4-amino-3-methylbut-2-enoate
CID 87219487
Ethyl aminomethyl-crotonate
CID 129804263
methyl (2E,4E)-6-amino-2-methylhexa-2,4-dienoate;hydrochloride
CID 176431828
3-Aminopropyl 2-methylbut-2-enoate
CID 53961767
Ethyl 4-amino-3-methyl-2-butenoate
CID 54371211
Methyl 4-amino-2,3-dimethylbut-2-enoate
CID 57157211
Methyl 2-(aminomethyl)but-2-enoate
CID 57236815
Methyl 2-(aminomethyl)penta-2,4-dienoate
CID 72729554

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate (CID 23649484) is methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate is COC(=O)/C(C)=C/C=C(\C)CN.
What is the InChIKey of methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate?
The InChIKey is ULHADOZRNXTRRO-NSLJXJERSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(6-10)4-5-8(2)9(11)12-3/h4-5H,6,10H2,1-3H3/b7-4+,8-5+.
What are the key properties of methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate?
methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate has a molecular weight of 169.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 23649484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).