2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate

C10H15NO3 — CID 54530478

IUPAC2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=C(C)C(=O)OCCN
InChIInChI=1S/C10H15NO3/c1-7(2)9(12)6-8(3)10(13)14-5-4-11/h6H,1,4-5,11H2,2-3H3
InChIKeyYWECEVSBIUDWLX-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.58
Rot. Bonds5

About 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate

2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate (PubChem CID 54530478) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Name2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
PubChem CID54530478
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=C(C)C(=O)OCCN
InChIInChI=1S/C10H15NO3/c1-7(2)9(12)6-8(3)10(13)14-5-4-11/h6H,1,4-5,11H2,2-3H3
InChIKeyYWECEVSBIUDWLX-UHFFFAOYSA-N
XLogP0.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
The IUPAC name of 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate (CID 54530478) is 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate.
What is the SMILES notation for 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
The canonical SMILES for 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate is C=C(C)C(=O)C=C(C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
The InChIKey is YWECEVSBIUDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7(2)9(12)6-8(3)10(13)14-5-4-11/h6H,1,4-5,11H2,2-3H3.
What are the key properties of 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate?
2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate has a molecular weight of 197.23 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 54530478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).