ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate

C10H16O5 — CID 118588384

IUPACethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
SMILESC=C(C(=O)OCC)C(=O)OOC(C)CC
InChIInChI=1S/C10H16O5/c1-5-7(3)14-15-10(12)8(4)9(11)13-6-2/h7H,4-6H2,1-3H3
InChIKeyUZDBUGJQQUHXRS-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.38
Rot. Bonds6

About ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate

ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate (PubChem CID 118588384) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
PubChem CID118588384
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
SMILESC=C(C(=O)OCC)C(=O)OOC(C)CC
InChIInChI=1S/C10H16O5/c1-5-7(3)14-15-10(12)8(4)9(11)13-6-2/h7H,4-6H2,1-3H3
InChIKeyUZDBUGJQQUHXRS-UHFFFAOYSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methylidenepropanedioate;mercury
CID 174815236
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate
CID 139878730
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
CID 175060878
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
ethyl 2-(diformamidomethyl)prop-2-enoate
CID 23020082
ethyl 2-(hydrazinecarbonyl)prop-2-enoate
CID 87480651
dibutan-2-yl hexanediperoxoate
CID 137374497
butan-2-yl butan-2-ylperoxycarbonyloxy carbonate
CID 171636508
diethyl 2-hydrazinyl-3-methylidenebutanedioate
CID 88639814
ethyl 2-(2-bromopropoxy)prop-2-enoate
CID 57254439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate?
The IUPAC name of ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate (CID 118588384) is ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate.
What is the SMILES notation for ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate?
The canonical SMILES for ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate is C=C(C(=O)OCC)C(=O)OOC(C)CC.
What is the InChIKey of ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate?
The InChIKey is UZDBUGJQQUHXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-7(3)14-15-10(12)8(4)9(11)13-6-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate?
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate has a molecular weight of 216.23 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate is sourced from PubChem (CID 118588384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).