(3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid

C10H14O4 — CID 138595239

IUPAC(3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid
SMILESC/C=C/C[C@@]1(C(=O)O)CCCOC1=O
InChIInChI=1S/C10H14O4/c1-2-3-5-10(8(11)12)6-4-7-14-9(10)13/h2-3H,4-7H2,1H3,(H,11,12)/b3-2+/t10-/m0/s1
InChIKeySZEKVSLECGNJEH-PBKGFPTLSA-N
MW198.22 g/mol
LogP1.36
Rot. Bonds3

About (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid

(3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid (PubChem CID 138595239) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid
PubChem CID138595239
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid
SMILESC/C=C/C[C@@]1(C(=O)O)CCCOC1=O
InChIInChI=1S/C10H14O4/c1-2-3-5-10(8(11)12)6-4-7-14-9(10)13/h2-3H,4-7H2,1H3,(H,11,12)/b3-2+/t10-/m0/s1
InChIKeySZEKVSLECGNJEH-PBKGFPTLSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid?
The IUPAC name of (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid (CID 138595239) is (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid?
The canonical SMILES for (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid is C/C=C/C[C@@]1(C(=O)O)CCCOC1=O.
What is the InChIKey of (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid?
The InChIKey is SZEKVSLECGNJEH-PBKGFPTLSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-5-10(8(11)12)6-4-7-14-9(10)13/h2-3H,4-7H2,1H3,(H,11,12)/b3-2+/t10-/m0/s1.
What are the key properties of (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid?
(3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylic acid is sourced from PubChem (CID 138595239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).