tert-butyl (2E)-2-(oxolan-2-ylidene)acetate

C10H16O3 — CID 13430113

IUPACtert-butyl (2E)-2-(oxolan-2-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1\CCCO1
InChIInChI=1S/C10H16O3/c1-10(2,3)13-9(11)7-8-5-4-6-12-8/h7H,4-6H2,1-3H3/b8-7+
InChIKeyNKMYXGPETCHPEX-BQYQJAHWSA-N
MW184.23 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (2E)-2-(oxolan-2-ylidene)acetate

tert-butyl (2E)-2-(oxolan-2-ylidene)acetate (PubChem CID 13430113) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is tert-butyl (2E)-2-(oxolan-2-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(oxolan-2-ylidene)acetate
PubChem CID13430113
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nametert-butyl (2E)-2-(oxolan-2-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1\CCCO1
InChIInChI=1S/C10H16O3/c1-10(2,3)13-9(11)7-8-5-4-6-12-8/h7H,4-6H2,1-3H3/b8-7+
InChIKeyNKMYXGPETCHPEX-BQYQJAHWSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(oxolan-2-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-(oxolan-2-ylidene)acetate (CID 13430113) is tert-butyl (2E)-2-(oxolan-2-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-(oxolan-2-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-(oxolan-2-ylidene)acetate is CC(C)(C)OC(=O)/C=C1\CCCO1.
What is the InChIKey of tert-butyl (2E)-2-(oxolan-2-ylidene)acetate?
The InChIKey is NKMYXGPETCHPEX-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2,3)13-9(11)7-8-5-4-6-12-8/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of tert-butyl (2E)-2-(oxolan-2-ylidene)acetate?
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate has a molecular weight of 184.23 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(oxolan-2-ylidene)acetate is sourced from PubChem (CID 13430113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).