dimethylamino (E)-but-2-enoate

C6H11NO2 — CID 87142453

IUPACdimethylamino (E)-but-2-enoate
SMILESC/C=C/C(=O)ON(C)C
InChIInChI=1S/C6H11NO2/c1-4-5-6(8)9-7(2)3/h4-5H,1-3H3/b5-4+
InChIKeyDLILPRJARKLXIH-SNAWJCMRSA-N
MW129.16 g/mol
LogP0.58
Rot. Bonds2

About dimethylamino (E)-but-2-enoate

dimethylamino (E)-but-2-enoate (PubChem CID 87142453) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is dimethylamino (E)-but-2-enoate.

Molecular Properties

Compound Namedimethylamino (E)-but-2-enoate
PubChem CID87142453
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namedimethylamino (E)-but-2-enoate
SMILESC/C=C/C(=O)ON(C)C
InChIInChI=1S/C6H11NO2/c1-4-5-6(8)9-7(2)3/h4-5H,1-3H3/b5-4+
InChIKeyDLILPRJARKLXIH-SNAWJCMRSA-N
XLogP0.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylamino (E)-but-2-enoate?
The IUPAC name of dimethylamino (E)-but-2-enoate (CID 87142453) is dimethylamino (E)-but-2-enoate.
What is the SMILES notation for dimethylamino (E)-but-2-enoate?
The canonical SMILES for dimethylamino (E)-but-2-enoate is C/C=C/C(=O)ON(C)C.
What is the InChIKey of dimethylamino (E)-but-2-enoate?
The InChIKey is DLILPRJARKLXIH-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H11NO2/c1-4-5-6(8)9-7(2)3/h4-5H,1-3H3/b5-4+.
What are the key properties of dimethylamino (E)-but-2-enoate?
dimethylamino (E)-but-2-enoate has a molecular weight of 129.16 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino (E)-but-2-enoate is sourced from PubChem (CID 87142453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).