[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate

C9H12O4 — CID 57306161

IUPAC[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate
SMILESCC=CC(=O)O[C@H]1C(=O)OCC1C
InChIInChI=1S/C9H12O4/c1-3-4-7(10)13-8-6(2)5-12-9(8)11/h3-4,6,8H,5H2,1-2H3/t6?,8-/m1/s1
InChIKeyAXUBJUWKEPPPPA-QFSRMBNQSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate

[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate (PubChem CID 57306161) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate.

Molecular Properties

Compound Name[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate
PubChem CID57306161
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate
SMILESCC=CC(=O)O[C@H]1C(=O)OCC1C
InChIInChI=1S/C9H12O4/c1-3-4-7(10)13-8-6(2)5-12-9(8)11/h3-4,6,8H,5H2,1-2H3/t6?,8-/m1/s1
InChIKeyAXUBJUWKEPPPPA-QFSRMBNQSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
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-methyl-2-oxooxolan-3-yl] but-2-enoate?
The IUPAC name of [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate (CID 57306161) is [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate.
What is the SMILES notation for [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate?
The canonical SMILES for [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate is CC=CC(=O)O[C@H]1C(=O)OCC1C.
What is the InChIKey of [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate?
The InChIKey is AXUBJUWKEPPPPA-QFSRMBNQSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-7(10)13-8-6(2)5-12-9(8)11/h3-4,6,8H,5H2,1-2H3/t6?,8-/m1/s1.
What are the key properties of [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate?
[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate is sourced from PubChem (CID 57306161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).