[(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate

C12H14O3 — CID 25232868

IUPAC[(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
SMILESC=C[C@H]1C[C@@H](OC(=O)C#CC)[C@@H](C=C)O1
InChIInChI=1S/C12H14O3/c1-4-7-12(13)15-11-8-9(5-2)14-10(11)6-3/h5-6,9-11H,2-3,8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyOCAMRNSOQQMFMH-HBNTYKKESA-N
MW206.24 g/mol
LogP1.45
Rot. Bonds3

About [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate

[(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate (PubChem CID 25232868) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate.

Molecular Properties

Compound Name[(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
PubChem CID25232868
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
SMILESC=C[C@H]1C[C@@H](OC(=O)C#CC)[C@@H](C=C)O1
InChIInChI=1S/C12H14O3/c1-4-7-12(13)15-11-8-9(5-2)14-10(11)6-3/h5-6,9-11H,2-3,8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyOCAMRNSOQQMFMH-HBNTYKKESA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The IUPAC name of [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate (CID 25232868) is [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate.
What is the SMILES notation for [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The canonical SMILES for [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate is C=C[C@H]1C[C@@H](OC(=O)C#CC)[C@@H](C=C)O1.
What is the InChIKey of [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The InChIKey is OCAMRNSOQQMFMH-HBNTYKKESA-N. The full InChI is InChI=1S/C12H14O3/c1-4-7-12(13)15-11-8-9(5-2)14-10(11)6-3/h5-6,9-11H,2-3,8H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
[(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate has a molecular weight of 206.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate is sourced from PubChem (CID 25232868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).