ethyl 2-methylidene-3-pentylperoxybutanoate

C12H22O4 — CID 10988061

IUPACethyl 2-methylidene-3-pentylperoxybutanoate
SMILESC=C(C(=O)OCC)C(C)OOCCCCC
InChIInChI=1S/C12H22O4/c1-5-7-8-9-15-16-11(4)10(3)12(13)14-6-2/h11H,3,5-9H2,1-2,4H3
InChIKeyGFDVQSWGPMZZIB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.63
Rot. Bonds9

About ethyl 2-methylidene-3-pentylperoxybutanoate

ethyl 2-methylidene-3-pentylperoxybutanoate (PubChem CID 10988061) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-methylidene-3-pentylperoxybutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-pentylperoxybutanoate
PubChem CID10988061
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-methylidene-3-pentylperoxybutanoate
SMILESC=C(C(=O)OCC)C(C)OOCCCCC
InChIInChI=1S/C12H22O4/c1-5-7-8-9-15-16-11(4)10(3)12(13)14-6-2/h11H,3,5-9H2,1-2,4H3
InChIKeyGFDVQSWGPMZZIB-UHFFFAOYSA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pentylperoxybutanoate?
The IUPAC name of ethyl 2-methylidene-3-pentylperoxybutanoate (CID 10988061) is ethyl 2-methylidene-3-pentylperoxybutanoate.
What is the SMILES notation for ethyl 2-methylidene-3-pentylperoxybutanoate?
The canonical SMILES for ethyl 2-methylidene-3-pentylperoxybutanoate is C=C(C(=O)OCC)C(C)OOCCCCC.
What is the InChIKey of ethyl 2-methylidene-3-pentylperoxybutanoate?
The InChIKey is GFDVQSWGPMZZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-7-8-9-15-16-11(4)10(3)12(13)14-6-2/h11H,3,5-9H2,1-2,4H3.
What are the key properties of ethyl 2-methylidene-3-pentylperoxybutanoate?
ethyl 2-methylidene-3-pentylperoxybutanoate has a molecular weight of 230.30 g/mol, XLogP of 2.63, 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-pentylperoxybutanoate is sourced from PubChem (CID 10988061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).