3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid

C10H16O5 — CID 155644186

IUPAC3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid
SMILESC=CC(OC)C(OC(C=O)CC)C(=O)O
InChIInChI=1S/C10H16O5/c1-4-7(6-11)15-9(10(12)13)8(5-2)14-3/h5-9H,2,4H2,1,3H3,(H,12,13)
InChIKeySCHWVTTYPONQKQ-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.63
Rot. Bonds8

About 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid

3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid (PubChem CID 155644186) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid
PubChem CID155644186
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid
SMILESC=CC(OC)C(OC(C=O)CC)C(=O)O
InChIInChI=1S/C10H16O5/c1-4-7(6-11)15-9(10(12)13)8(5-2)14-3/h5-9H,2,4H2,1,3H3,(H,12,13)
InChIKeySCHWVTTYPONQKQ-UHFFFAOYSA-N
XLogP0.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid?
The IUPAC name of 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid (CID 155644186) is 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid.
What is the SMILES notation for 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid?
The canonical SMILES for 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid is C=CC(OC)C(OC(C=O)CC)C(=O)O.
What is the InChIKey of 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid?
The InChIKey is SCHWVTTYPONQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-7(6-11)15-9(10(12)13)8(5-2)14-3/h5-9H,2,4H2,1,3H3,(H,12,13).
What are the key properties of 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid?
3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid has a molecular weight of 216.23 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid is sourced from PubChem (CID 155644186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).