tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate

C12H18O4 — CID 69238843

IUPACtert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate
SMILESCC[C@H]1COC(=CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H18O4/c1-5-8-7-15-9(11(8)14)6-10(13)16-12(2,3)4/h6,8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyJEBQMPALGAXIEP-QMMMGPOBSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate

tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate (PubChem CID 69238843) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate
PubChem CID69238843
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate
SMILESCC[C@H]1COC(=CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H18O4/c1-5-8-7-15-9(11(8)14)6-10(13)16-12(2,3)4/h6,8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyJEBQMPALGAXIEP-QMMMGPOBSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
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 tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate?
The IUPAC name of tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate (CID 69238843) is tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate is CC[C@H]1COC(=CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate?
The InChIKey is JEBQMPALGAXIEP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-8-7-15-9(11(8)14)6-10(13)16-12(2,3)4/h6,8H,5,7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate?
tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate is sourced from PubChem (CID 69238843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).