tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate

C12H20O3 — CID 102266685

IUPACtert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate
SMILESCCC1CC/C(=C\C(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-5-9-6-7-10(14-9)8-11(13)15-12(2,3)4/h8-9H,5-7H2,1-4H3/b10-8+
InChIKeyAYIGLGLGSLJYFP-CSKARUKUSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate

tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate (PubChem CID 102266685) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate
PubChem CID102266685
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate
SMILESCCC1CC/C(=C\C(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-5-9-6-7-10(14-9)8-11(13)15-12(2,3)4/h8-9H,5-7H2,1-4H3/b10-8+
InChIKeyAYIGLGLGSLJYFP-CSKARUKUSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(+)-sarcophytoxin B
CID 14705435
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
CID 5387115
Ethyl E-(dihydrofuran-2-ylidene)acetate
CID 11084120
ethyl (2E)-2-(5-ethenyloxolan-2-ylidene)acetate
CID 12101794
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
ethyl (2E)-2-(3-propyloxolan-2-ylidene)acetate
CID 102183917
tert-butyl (E)-3-methoxyhept-2-enoate
CID 102364634
methyl (2E)-2-(5-prop-1-en-2-yloxolan-2-ylidene)acetate
CID 134894315
ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
CID 134970385
2(5H)-Furanone, 4-butyl-
CID 11480490
Ethyl 2-(4-methoxycyclohexylidene)acetate
CID 564798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate (CID 102266685) is tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate is CCC1CC/C(=C\C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate?
The InChIKey is AYIGLGLGSLJYFP-CSKARUKUSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-9-6-7-10(14-9)8-11(13)15-12(2,3)4/h8-9H,5-7H2,1-4H3/b10-8+.
What are the key properties of tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate?
tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate has a molecular weight of 212.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(5-ethyloxolan-2-ylidene)acetate is sourced from PubChem (CID 102266685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).