3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid

C8H13NO4 — CID 57085682

IUPAC3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)ONC(C)C
InChIInChI=1S/C8H13NO4/c1-5(2)9-13-8(12)6(3)4-7(10)11/h4-5,9H,1-3H3,(H,10,11)
InChIKeyCIEBVMRQIFHTKF-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.47
Rot. Bonds4

About 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid

3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid (PubChem CID 57085682) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid
PubChem CID57085682
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)ONC(C)C
InChIInChI=1S/C8H13NO4/c1-5(2)9-13-8(12)6(3)4-7(10)11/h4-5,9H,1-3H3,(H,10,11)
InChIKeyCIEBVMRQIFHTKF-UHFFFAOYSA-N
XLogP0.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid (CID 57085682) is 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid is CC(=CC(=O)O)C(=O)ONC(C)C.
What is the InChIKey of 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid?
The InChIKey is CIEBVMRQIFHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)9-13-8(12)6(3)4-7(10)11/h4-5,9H,1-3H3,(H,10,11).
What are the key properties of 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid?
3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(propan-2-ylamino)oxybut-2-enoic acid is sourced from PubChem (CID 57085682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).