(2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate

C13H22O7 — CID 88526777

IUPAC(2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(C)(OOC(=O)OCC)C(C)(C)CC
InChIInChI=1S/C13H22O7/c1-7-10(14)17-19-13(6,12(4,5)8-2)20-18-11(15)16-9-3/h7H,1,8-9H2,2-6H3
InChIKeyFHHKUTHAVBLEKE-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.90
Rot. Bonds8

About (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate

(2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate (PubChem CID 88526777) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate.

Molecular Properties

Compound Name(2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate
PubChem CID88526777
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(C)(OOC(=O)OCC)C(C)(C)CC
InChIInChI=1S/C13H22O7/c1-7-10(14)17-19-13(6,12(4,5)8-2)20-18-11(15)16-9-3/h7H,1,8-9H2,2-6H3
InChIKeyFHHKUTHAVBLEKE-UHFFFAOYSA-N
XLogP2.90
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-eneperoxoate
CID 18352416
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
(7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate
CID 18939211
ethene;ethyl prop-2-enoate;urea
CID 22098038
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
ethyl 2-hydroxy-2-prop-2-enoyloxypropanoate
CID 90238503
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate?
The IUPAC name of (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate (CID 88526777) is (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate.
What is the SMILES notation for (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate?
The canonical SMILES for (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate is C=CC(=O)OOC(C)(OOC(=O)OCC)C(C)(C)CC.
What is the InChIKey of (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate?
The InChIKey is FHHKUTHAVBLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-7-10(14)17-19-13(6,12(4,5)8-2)20-18-11(15)16-9-3/h7H,1,8-9H2,2-6H3.
What are the key properties of (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate?
(2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate has a molecular weight of 290.31 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate is sourced from PubChem (CID 88526777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).