[3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate

C15H22O6 — CID 175362123

IUPAC[3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate
SMILESC=C(C)C(=O)OOC(=O)CCOC(=O)C(=C)CCCCC
InChIInChI=1S/C15H22O6/c1-5-6-7-8-12(4)15(18)19-10-9-13(16)20-21-14(17)11(2)3/h2,4-10H2,1,3H3
InChIKeyMQYGXPGVJAPBTC-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.63
Rot. Bonds9

About [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate

[3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate (PubChem CID 175362123) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate
PubChem CID175362123
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate
SMILESC=C(C)C(=O)OOC(=O)CCOC(=O)C(=C)CCCCC
InChIInChI=1S/C15H22O6/c1-5-6-7-8-12(4)15(18)19-10-9-13(16)20-21-14(17)11(2)3/h2,4-10H2,1,3H3
InChIKeyMQYGXPGVJAPBTC-UHFFFAOYSA-N
XLogP2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate?
The IUPAC name of [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate (CID 175362123) is [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate.
What is the SMILES notation for [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate?
The canonical SMILES for [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate is C=C(C)C(=O)OOC(=O)CCOC(=O)C(=C)CCCCC.
What is the InChIKey of [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate?
The InChIKey is MQYGXPGVJAPBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-5-6-7-8-12(4)15(18)19-10-9-13(16)20-21-14(17)11(2)3/h2,4-10H2,1,3H3.
What are the key properties of [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate?
[3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate has a molecular weight of 298.34 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate is sourced from PubChem (CID 175362123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).