ethyl 2-methylidene-3-pent-4-enylperoxybutanoate

C12H20O4 — CID 11085540

IUPACethyl 2-methylidene-3-pent-4-enylperoxybutanoate
SMILESC=CCCCOOC(C)C(=C)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-7-8-9-15-16-11(4)10(3)12(13)14-6-2/h5,11H,1,3,6-9H2,2,4H3
InChIKeyLHLBLMZGLZXAIZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.41
Rot. Bonds9

About ethyl 2-methylidene-3-pent-4-enylperoxybutanoate

ethyl 2-methylidene-3-pent-4-enylperoxybutanoate (PubChem CID 11085540) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-methylidene-3-pent-4-enylperoxybutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-pent-4-enylperoxybutanoate
PubChem CID11085540
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-methylidene-3-pent-4-enylperoxybutanoate
SMILESC=CCCCOOC(C)C(=C)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-7-8-9-15-16-11(4)10(3)12(13)14-6-2/h5,11H,1,3,6-9H2,2,4H3
InChIKeyLHLBLMZGLZXAIZ-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 ethyl 2-methylidene-3-pent-4-enylperoxybutanoate?
The IUPAC name of ethyl 2-methylidene-3-pent-4-enylperoxybutanoate (CID 11085540) is ethyl 2-methylidene-3-pent-4-enylperoxybutanoate.
What is the SMILES notation for ethyl 2-methylidene-3-pent-4-enylperoxybutanoate?
The canonical SMILES for ethyl 2-methylidene-3-pent-4-enylperoxybutanoate is C=CCCCOOC(C)C(=C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-3-pent-4-enylperoxybutanoate?
The InChIKey is LHLBLMZGLZXAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-8-9-15-16-11(4)10(3)12(13)14-6-2/h5,11H,1,3,6-9H2,2,4H3.
What are the key properties of ethyl 2-methylidene-3-pent-4-enylperoxybutanoate?
ethyl 2-methylidene-3-pent-4-enylperoxybutanoate has a molecular weight of 228.29 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-pent-4-enylperoxybutanoate is sourced from PubChem (CID 11085540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).