tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate

C12H20O3 — CID 10987577

IUPACtert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
SMILESC/C(C(=O)OC(C)(C)C)=C1/CCC(C)O1
InChIInChI=1S/C12H20O3/c1-8-6-7-10(14-8)9(2)11(13)15-12(3,4)5/h8H,6-7H2,1-5H3/b10-9+
InChIKeySYTZSLVWKIZKMF-MDZDMXLPSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate

tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate (PubChem CID 10987577) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
PubChem CID10987577
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
SMILESC/C(C(=O)OC(C)(C)C)=C1/CCC(C)O1
InChIInChI=1S/C12H20O3/c1-8-6-7-10(14-8)9(2)11(13)15-12(3,4)5/h8H,6-7H2,1-5H3/b10-9+
InChIKeySYTZSLVWKIZKMF-MDZDMXLPSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

Dihydrobovolide, (+-)-
CID 13192443
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
CID 5387115
ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
ethyl (2E)-2-(oxolan-2-ylidene)propanoate
CID 12101790
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
methyl (2E)-2-(5-prop-1-en-2-yloxolan-2-ylidene)acetate
CID 134894315
5-Ethyl-3,4-dimethylfuran-2(5H)-one
CID 12680873
2-butyl-3,4-dimethyl-2H-furan-5-one
CID 67873447
Dihydrobovolide, (R)-
CID 11788657
Dihydrobovolide, (S)-
CID 12050368
Ethyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12448915
ethyl (2E)-2-[5-(2-methylprop-1-enyl)oxolan-2-ylidene]acetate
CID 13624392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
The IUPAC name of tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate (CID 10987577) is tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate.
What is the SMILES notation for tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
The canonical SMILES for tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate is C/C(C(=O)OC(C)(C)C)=C1/CCC(C)O1.
What is the InChIKey of tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
The InChIKey is SYTZSLVWKIZKMF-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-6-7-10(14-8)9(2)11(13)15-12(3,4)5/h8H,6-7H2,1-5H3/b10-9+.
What are the key properties of tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate has a molecular weight of 212.29 g/mol, XLogP of 2.80, 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-(5-methyloxolan-2-ylidene)propanoate is sourced from PubChem (CID 10987577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).