[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate

C10H14O4 — CID 101438683

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C10H14O4/c1-4-5-7(11)14-8-9(12)13-6-10(8,2)3/h4-5,8H,6H2,1-3H3/b5-4+/t8-/m0/s1
InChIKeyGVUOZFURRXOBJD-ZJELKQJVSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds2

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate (PubChem CID 101438683) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate
PubChem CID101438683
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C10H14O4/c1-4-5-7(11)14-8-9(12)13-6-10(8,2)3/h4-5,8H,6H2,1-3H3/b5-4+/t8-/m0/s1
InChIKeyGVUOZFURRXOBJD-ZJELKQJVSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
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 [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate (CID 101438683) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate?
The InChIKey is GVUOZFURRXOBJD-ZJELKQJVSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-7(11)14-8-9(12)13-6-10(8,2)3/h4-5,8H,6H2,1-3H3/b5-4+/t8-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 101438683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).