4-(oxan-2-yloxy)-4-oxobut-2-enoic acid

C9H12O5 — CID 54298581

IUPAC4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC1CCCCO1
InChIInChI=1S/C9H12O5/c10-7(11)4-5-8(12)14-9-3-1-2-6-13-9/h4-5,9H,1-3,6H2,(H,10,11)
InChIKeySCNRMTHVHCTSDL-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.70
Rot. Bonds3

About 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid

4-(oxan-2-yloxy)-4-oxobut-2-enoic acid (PubChem CID 54298581) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
PubChem CID54298581
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC1CCCCO1
InChIInChI=1S/C9H12O5/c10-7(11)4-5-8(12)14-9-3-1-2-6-13-9/h4-5,9H,1-3,6H2,(H,10,11)
InChIKeySCNRMTHVHCTSDL-UHFFFAOYSA-N
XLogP0.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.70
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 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid (CID 54298581) is 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OC1CCCCO1.
What is the InChIKey of 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
The InChIKey is SCNRMTHVHCTSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c10-7(11)4-5-8(12)14-9-3-1-2-6-13-9/h4-5,9H,1-3,6H2,(H,10,11).
What are the key properties of 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
4-(oxan-2-yloxy)-4-oxobut-2-enoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54298581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).