3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate

C14H20O3 — CID 176907341

IUPAC3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCCC12C=CC(CC1)C2
InChIInChI=1S/C14H20O3/c1-11(2)13(15)17-16-9-3-6-14-7-4-12(10-14)5-8-14/h4,7,12H,1,3,5-6,8-10H2,2H3
InChIKeyFJDSKWYXXVEEHR-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.17
Rot. Bonds6

About 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate

3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate (PubChem CID 176907341) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate
PubChem CID176907341
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCCC12C=CC(CC1)C2
InChIInChI=1S/C14H20O3/c1-11(2)13(15)17-16-9-3-6-14-7-4-12(10-14)5-8-14/h4,7,12H,1,3,5-6,8-10H2,2H3
InChIKeyFJDSKWYXXVEEHR-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

methyl 2-(1-bicyclo[2.2.1]hept-2-enylmethyl)prop-2-enoate
CID 139688530
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane
CID 86613231
1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one
CID 87441997
(6-methyl-1-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 22138483
oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate
CID 18326856
hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 141291673
2-(2-methylprop-2-enoylperoxy)ethyl 2-acetamido-2-aminoacetate
CID 18175371
[2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
CID 66596121
bicyclo[2.2.1]hept-2-ene-1-carboxylic acid;trimethylsilane
CID 173193263
6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate
CID 160797105
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108

Frequently Asked Questions

What is the IUPAC name of 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate (CID 176907341) is 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCCCC12C=CC(CC1)C2.
What is the InChIKey of 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate?
The InChIKey is FJDSKWYXXVEEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(2)13(15)17-16-9-3-6-14-7-4-12(10-14)5-8-14/h4,7,12H,1,3,5-6,8-10H2,2H3.
What are the key properties of 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate?
3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate has a molecular weight of 236.31 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 176907341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).