1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate

C12H20O6 — CID 87518463

IUPAC1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)OC(=O)OC(C)(C)CC
InChIInChI=1S/C12H20O6/c1-7-12(5,6)16-11(14)15-9(4)17-18-10(13)8(2)3/h9H,2,7H2,1,3-6H3
InChIKeyCIZWZVJAPXMKNM-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.73
Rot. Bonds6

About 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate

1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate (PubChem CID 87518463) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate
PubChem CID87518463
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)OC(=O)OC(C)(C)CC
InChIInChI=1S/C12H20O6/c1-7-12(5,6)16-11(14)15-9(4)17-18-10(13)8(2)3/h9H,2,7H2,1,3-6H3
InChIKeyCIZWZVJAPXMKNM-UHFFFAOYSA-N
XLogP2.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate
CID 88655933
1-[(2-methylpropan-2-yl)oxyperoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 88597969
(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
CID 160518137
methoxycarbonyl 2-methylbutan-2-yl carbonate
CID 170252146
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
2-(2-ethoxycarbonyloxypropan-2-yloxy)propan-2-yl 2-methylprop-2-enoate
CID 174325066
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 88506135
5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate
CID 155065000
2-methylbutan-2-yl 2-chloropropanoate
CID 523714

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate (CID 87518463) is 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(C)OC(=O)OC(C)(C)CC.
What is the InChIKey of 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate?
The InChIKey is CIZWZVJAPXMKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-7-12(5,6)16-11(14)15-9(4)17-18-10(13)8(2)3/h9H,2,7H2,1,3-6H3.
What are the key properties of 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate?
1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate has a molecular weight of 260.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 87518463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).