tert-butyl (E)-2-propylpent-2-eneperoxoate

C12H22O3 — CID 131877936

IUPACtert-butyl (E)-2-propylpent-2-eneperoxoate
SMILESCC/C=C(\CCC)C(=O)OOC(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-8-10(9-7-2)11(13)14-15-12(3,4)5/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyVZRLNYTXCQUUGC-CSKARUKUSA-N
MW214.30 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl (E)-2-propylpent-2-eneperoxoate

tert-butyl (E)-2-propylpent-2-eneperoxoate (PubChem CID 131877936) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl (E)-2-propylpent-2-eneperoxoate.

Molecular Properties

Compound Nametert-butyl (E)-2-propylpent-2-eneperoxoate
PubChem CID131877936
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl (E)-2-propylpent-2-eneperoxoate
SMILESCC/C=C(\CCC)C(=O)OOC(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-8-10(9-7-2)11(13)14-15-12(3,4)5/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyVZRLNYTXCQUUGC-CSKARUKUSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-propylpent-2-eneperoxoate?
The IUPAC name of tert-butyl (E)-2-propylpent-2-eneperoxoate (CID 131877936) is tert-butyl (E)-2-propylpent-2-eneperoxoate.
What is the SMILES notation for tert-butyl (E)-2-propylpent-2-eneperoxoate?
The canonical SMILES for tert-butyl (E)-2-propylpent-2-eneperoxoate is CC/C=C(\CCC)C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-propylpent-2-eneperoxoate?
The InChIKey is VZRLNYTXCQUUGC-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-8-10(9-7-2)11(13)14-15-12(3,4)5/h8H,6-7,9H2,1-5H3/b10-8+.
What are the key properties of tert-butyl (E)-2-propylpent-2-eneperoxoate?
tert-butyl (E)-2-propylpent-2-eneperoxoate has a molecular weight of 214.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-propylpent-2-eneperoxoate is sourced from PubChem (CID 131877936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).