1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate

C13H22O7 — CID 88656266

IUPAC1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)OC(C)OC(=O)OCCCC
InChIInChI=1S/C13H22O7/c1-6-7-8-16-13(15)18-10(4)17-11(5)19-20-12(14)9(2)3/h10-11H,2,6-8H2,1,3-5H3
InChIKeySCECXMUNJDKANO-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.70
Rot. Bonds9

About 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate

1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate (PubChem CID 88656266) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate
PubChem CID88656266
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)OC(C)OC(=O)OCCCC
InChIInChI=1S/C13H22O7/c1-6-7-8-16-13(15)18-10(4)17-11(5)19-20-12(14)9(2)3/h10-11H,2,6-8H2,1,3-5H3
InChIKeySCECXMUNJDKANO-UHFFFAOYSA-N
XLogP2.70
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate (CID 88656266) is 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(C)OC(C)OC(=O)OCCCC.
What is the InChIKey of 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate?
The InChIKey is SCECXMUNJDKANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-6-7-8-16-13(15)18-10(4)17-11(5)19-20-12(14)9(2)3/h10-11H,2,6-8H2,1,3-5H3.
What are the key properties of 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate?
1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate has a molecular weight of 290.31 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 88656266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).