(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid

C7H11NO4 — CID 87964782

IUPAC(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid
SMILESCNC(=O)O/C(C)=C(\C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(6(9)10)5(2)12-7(11)8-3/h1-3H3,(H,8,11)(H,9,10)/b5-4+
InChIKeyWDFPQWQANDZSOD-SNAWJCMRSA-N
MW173.17 g/mol
LogP0.72
Rot. Bonds2

About (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid

(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid (PubChem CID 87964782) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid
PubChem CID87964782
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid
SMILESCNC(=O)O/C(C)=C(\C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(6(9)10)5(2)12-7(11)8-3/h1-3H3,(H,8,11)(H,9,10)/b5-4+
InChIKeyWDFPQWQANDZSOD-SNAWJCMRSA-N
XLogP0.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid (CID 87964782) is (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid is CNC(=O)O/C(C)=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid?
The InChIKey is WDFPQWQANDZSOD-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(6(9)10)5(2)12-7(11)8-3/h1-3H3,(H,8,11)(H,9,10)/b5-4+.
What are the key properties of (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid?
(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid is sourced from PubChem (CID 87964782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).