2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid

C10H14O4 — CID 131751117

IUPAC2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid
SMILESC/C=C/CCC1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C10H14O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b3-2+
InChIKeyKHWZQNGOXILAEN-NSCUHMNNSA-N
MW198.22 g/mol
LogP1.36
Rot. Bonds4

About 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid

2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid (PubChem CID 131751117) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid
PubChem CID131751117
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid
SMILESC/C=C/CCC1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C10H14O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b3-2+
InChIKeyKHWZQNGOXILAEN-NSCUHMNNSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid?
The IUPAC name of 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid (CID 131751117) is 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid?
The canonical SMILES for 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid is C/C=C/CCC1CC(C(=O)O)C(=O)O1.
What is the InChIKey of 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid?
The InChIKey is KHWZQNGOXILAEN-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b3-2+.
What are the key properties of 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid?
2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-[(E)-pent-3-enyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 131751117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).