2-aminoethyl 2-methylhexa-2,5-dienoate

C9H15NO2 — CID 173130672

IUPAC2-aminoethyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCCN
InChIInChI=1S/C9H15NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h3,5H,1,4,6-7,10H2,2H3
InChIKeyGZUIOVUYNQXRFT-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.01
Rot. Bonds5

About 2-aminoethyl 2-methylhexa-2,5-dienoate

2-aminoethyl 2-methylhexa-2,5-dienoate (PubChem CID 173130672) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-aminoethyl 2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name2-aminoethyl 2-methylhexa-2,5-dienoate
PubChem CID173130672
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-aminoethyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCCN
InChIInChI=1S/C9H15NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h3,5H,1,4,6-7,10H2,2H3
InChIKeyGZUIOVUYNQXRFT-UHFFFAOYSA-N
XLogP1.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-methylhexa-2,5-dienoate?
The IUPAC name of 2-aminoethyl 2-methylhexa-2,5-dienoate (CID 173130672) is 2-aminoethyl 2-methylhexa-2,5-dienoate.
What is the SMILES notation for 2-aminoethyl 2-methylhexa-2,5-dienoate?
The canonical SMILES for 2-aminoethyl 2-methylhexa-2,5-dienoate is C=CCC=C(C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 2-methylhexa-2,5-dienoate?
The InChIKey is GZUIOVUYNQXRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h3,5H,1,4,6-7,10H2,2H3.
What are the key properties of 2-aminoethyl 2-methylhexa-2,5-dienoate?
2-aminoethyl 2-methylhexa-2,5-dienoate has a molecular weight of 169.22 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-methylhexa-2,5-dienoate is sourced from PubChem (CID 173130672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).