tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate

C12H18O3 — CID 177466952

IUPACtert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate
SMILESC=C[C@H]1CC/C(=C/C(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H18O3/c1-5-9-6-7-10(14-9)8-11(13)15-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3/b10-8-/t9-/m0/s1
InChIKeyCZCVECNQSPNBTN-CUQRQBARSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate

tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate (PubChem CID 177466952) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate
PubChem CID177466952
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nametert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate
SMILESC=C[C@H]1CC/C(=C/C(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H18O3/c1-5-9-6-7-10(14-9)8-11(13)15-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3/b10-8-/t9-/m0/s1
InChIKeyCZCVECNQSPNBTN-CUQRQBARSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate (CID 177466952) is tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate is C=C[C@H]1CC/C(=C/C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate?
The InChIKey is CZCVECNQSPNBTN-CUQRQBARSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-9-6-7-10(14-9)8-11(13)15-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3/b10-8-/t9-/m0/s1.
What are the key properties of tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate?
tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]acetate is sourced from PubChem (CID 177466952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).