[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate

C16H20O6 — CID 140514232

IUPAC[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)OOC(=O)/C(C)=C/C12CCC(CC1)C2
InChIInChI=1S/C16H20O6/c1-10(2)13(17)20-15(19)22-21-14(18)11(3)8-16-6-4-12(9-16)5-7-16/h8,12H,1,4-7,9H2,2-3H3/b11-8+
InChIKeyGMOWMRRYNRQBKF-DHZHZOJOSA-N
MW308.33 g/mol
LogP3.23
Rot. Bonds3

About [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate

[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate (PubChem CID 140514232) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate
PubChem CID140514232
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)OOC(=O)/C(C)=C/C12CCC(CC1)C2
InChIInChI=1S/C16H20O6/c1-10(2)13(17)20-15(19)22-21-14(18)11(3)8-16-6-4-12(9-16)5-7-16/h8,12H,1,4-7,9H2,2-3H3/b11-8+
InChIKeyGMOWMRRYNRQBKF-DHZHZOJOSA-N
XLogP3.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

Analyze [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate with MolForge

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Related Compounds

bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate
CID 87087130
methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
CID 87360864
cyclohexyloxycarbonyl 2-methylprop-2-enoate
CID 156840126
(2-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 141174149
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 142751751
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
acetyloxycarbonyl 2-methylprop-2-enoate
CID 118497661
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 20820775
1-bicyclo[6.2.2]dodecanyl 2-methylprop-2-enoate
CID 164546621
1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
CID 164546417

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate?
The IUPAC name of [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate (CID 140514232) is [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate?
The canonical SMILES for [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)OOC(=O)/C(C)=C/C12CCC(CC1)C2.
What is the InChIKey of [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate?
The InChIKey is GMOWMRRYNRQBKF-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H20O6/c1-10(2)13(17)20-15(19)22-21-14(18)11(3)8-16-6-4-12(9-16)5-7-16/h8,12H,1,4-7,9H2,2-3H3/b11-8+.
What are the key properties of [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate?
[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate is sourced from PubChem (CID 140514232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).