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

C9H14O4 — CID 76941009

IUPAC4-(oxan-4-yloxy)but-2-enoic acid
SMILESO=C(O)C=CCOC1CCOCC1
InChIInChI=1S/C9H14O4/c10-9(11)2-1-5-13-8-3-6-12-7-4-8/h1-2,8H,3-7H2,(H,10,11)
InChIKeyLGHIRMMFXWARNB-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.82
Rot. Bonds4

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

4-(oxan-4-yloxy)but-2-enoic acid (PubChem CID 76941009) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(oxan-4-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(oxan-4-yloxy)but-2-enoic acid
PubChem CID76941009
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-(oxan-4-yloxy)but-2-enoic acid
SMILESO=C(O)C=CCOC1CCOCC1
InChIInChI=1S/C9H14O4/c10-9(11)2-1-5-13-8-3-6-12-7-4-8/h1-2,8H,3-7H2,(H,10,11)
InChIKeyLGHIRMMFXWARNB-UHFFFAOYSA-N
XLogP0.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-yloxy)but-2-enoic acid?
The IUPAC name of 4-(oxan-4-yloxy)but-2-enoic acid (CID 76941009) is 4-(oxan-4-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-(oxan-4-yloxy)but-2-enoic acid?
The canonical SMILES for 4-(oxan-4-yloxy)but-2-enoic acid is O=C(O)C=CCOC1CCOCC1.
What is the InChIKey of 4-(oxan-4-yloxy)but-2-enoic acid?
The InChIKey is LGHIRMMFXWARNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-9(11)2-1-5-13-8-3-6-12-7-4-8/h1-2,8H,3-7H2,(H,10,11).
What are the key properties of 4-(oxan-4-yloxy)but-2-enoic acid?
4-(oxan-4-yloxy)but-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yloxy)but-2-enoic acid is sourced from PubChem (CID 76941009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).