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

C13H22O3 — CID 11172177

IUPACtert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate
SMILESCCC/C(C(=O)OC(C)(C)C)=C1/CCCO1
InChIInChI=1S/C13H22O3/c1-5-7-10(11-8-6-9-15-11)12(14)16-13(2,3)4/h5-9H2,1-4H3/b11-10+
InChIKeyZPJOHERRSZNZRF-ZHACJKMWSA-N
MW226.32 g/mol
LogP3.19
Rot. Bonds3

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

tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate (PubChem CID 11172177) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate
PubChem CID11172177
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate
SMILESCCC/C(C(=O)OC(C)(C)C)=C1/CCCO1
InChIInChI=1S/C13H22O3/c1-5-7-10(11-8-6-9-15-11)12(14)16-13(2,3)4/h5-9H2,1-4H3/b11-10+
InChIKeyZPJOHERRSZNZRF-ZHACJKMWSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate?
The IUPAC name of tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate (CID 11172177) is tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate.
What is the SMILES notation for tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate?
The canonical SMILES for tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate is CCC/C(C(=O)OC(C)(C)C)=C1/CCCO1.
What is the InChIKey of tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate?
The InChIKey is ZPJOHERRSZNZRF-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-10(11-8-6-9-15-11)12(14)16-13(2,3)4/h5-9H2,1-4H3/b11-10+.
What are the key properties of tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate?
tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate has a molecular weight of 226.32 g/mol, XLogP of 3.19, 3 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)pentanoate is sourced from PubChem (CID 11172177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).